Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02115"
Predicate | Value (sorted: default) |
---|---|
rdfs:label |
"Daidzin"
|
rdf:type | |
ns1:description |
"
552-66-9
experimental
This compound belongs to the stilbene glycosides. These are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
Stilbene Glycosides
Organic Compounds
Phenylpropanoids and Polyketides
Stilbenes
Stilbene Glycosides
Isoflavonoids
O-glycosyl Compounds
Hexoses
Chromones
Phenol Ethers
Alkyl Aryl Ethers
Phenols and Derivatives
Pyranones and Derivatives
Oxanes
Secondary Alcohols
1,2-Diols
Primary Alcohols
Polyamines
Acetals
Enols
isoflavonoid skeleton
isoflavonoid
glycosyl compound
o-glycosyl compound
hexose monosaccharide
chromone
benzopyran
phenol ether
pyranone
phenol derivative
alkyl aryl ether
pyran
benzene
saccharide
monosaccharide
oxane
1,2-diol
polyol
secondary alcohol
enol
ether
primary alcohol
polyamine
acetal
alcohol
4',7-Dihydroxyisoflavone
7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one
7-O-B-D-GLUCOPYRANOSIDE
Daidzein 7-glucoside
Daidzein 7-O-glucoside
Daidzein-7-glucoside
Daidzoside
Enzyme Inhibitors
Alcohol Deterrents
logP
0.71
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
6.61e-01 g/l
ALOGPS
logP
0.46
ChemAxon
IUPAC Name
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
ChemAxon
Traditional IUPAC Name
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
ChemAxon
Molecular Weight
416.3781
ChemAxon
Monoisotopic Weight
416.110732238
ChemAxon
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
ChemAxon
Molecular Formula
C21H20O9
ChemAxon
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
ChemAxon
InChIKey
InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N
ChemAxon
Polar Surface Area (PSA)
145.91
ChemAxon
Refractivity
101.85
ChemAxon
Polarizability
41.41
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
8.96
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
4307
PubChem Compound
107971
PubChem Substance
46505206
KEGG Compound
C10216
ChemSpider
97088
PDB
DZN
BE0000133
Aldehyde dehydrogenase, mitochondrial
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Aldehyde dehydrogenase, mitochondrial
Energy production and conversion
ALDH2
12q24.2
Mitochondrion; mitochondrial matrix
None
7.05
56382.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:404
GenAtlas
ALDH2
GeneCards
ALDH2
GenBank Gene Database
X05409
GenBank Protein Database
28606
UniProtKB
P05091
UniProt Accession
ALDH2_HUMAN
Aldehyde dehydrogenase, mitochondrial precursor
ALDH class 2
ALDH-E2
ALDHI
EC 1.2.1.3
>Aldehyde dehydrogenase, mitochondrial precursor
MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPS
TGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLA
ALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCG
QIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPG
FGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADM
DWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGP
QVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGP
VMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQS
PFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS
>1551 bp
ATGTTGCGCGCTGCCGCCGCTCGGGCCCCGCCTGGCCGCCGCCTCTTGTCAGCCGCCGCC
ACCCAGGCCGTGCCTGCCCCCAACCAGCAGCCCGAGGTCTTCTGCAACCAGATTTTCATA
AACAATGAATGGCACGATGCCGTCAGCAGGAAAACATTCCCCACCGTCAATCCGTCCACT
GGAGAGGTCATCTGTCAGGTAGCTGAAGGGGACAAGGAAGATGTGGACAAGGCACGTGAA
GGCCGCCCGGGCGCCTTCCAGCTGGGCTCACCTTGGCGCCGCATGGACGCATCACACAGC
GGCCGGCTGCTGAACCGCCTGGCCGATCTGATCGAGCGGGACCGGACCTACCTGGCGGCC
TTGGAGACCCTGGACAATGGCAAGCCCTATGTCATCTCCTACCTGGTGGATTTGGACATG
GTCCTCAAATGTCTCCGGTATTATGCCGGCTGGGCTGATAAGTACCACGGGAAAACCATC
CCCATTGACGGAGACTTCTTCAGCTACACACGCCATGAACCTGTGGGGGTGTGCGGGCAG
ATCATTCCGTGGAATTTCCCGCTCCTGATGCAAGCATGGAAGCTGGGCCCAGCCTTGGCA
ACTGGAAACGTGGTTGTGATGAAGGTAGCTGAGCAGACACCCCTCACCGCCCTCTATGTG
GCCAACCTGATCAAGGAGGCTGGCTTTCCCCCTGGTGTGGTCAACATTGTGCCTGGATTT
GGCCCCACGGCTGGGGCCGCCATTGCCTCCCATGAGGATGTGGACAAAGTGGCATTCACA
GGCTCCACTGAGATTGGCCGCGTAATCCAGGTTGCTGCTGGGAGCAGCAACCTCAAGAGA
GTGACCTTGGAGCTGGGGGGGAAGAGCCCCAACATCATCATGTCAGATGCCGATATGGAT
TGGGCCGTGGAACAGGCCCACTTCGCCCTGTTCTTCAACCAGGGCCAGTGCTGCTGTGCC
GGCTCCCGGACCTTCGTGCAGGAGGACATCTATGATGAGTTTGTGGTGCGGAGCGTTGCC
CGGGCCAAGTCTCGGGTGGTCGGGAACCCCTTTGATAGCAAGACCGAGCAGGGGCCGCAG
GTGGATGAAACTCAGTTTAAGAAGATCCTCGGCTACATCAACACGGGGAAGCAAGAGGGG
GCGAAGCTGCTGTGTGGTGGGGGCATTGCTGCTGACCGTGGTTACTTCATCCAGCCCACT
GTGTTTGGAGATGTGCAGGATGGCATGACCATCGCCAAGGAGGAGATCTTCGGGCCAGTG
ATGCAGATCCTGAAGTTCAAGACCATAGAGGAGGTTGTTGGGAGAGCCAACAATTCCACG
TACGGGCTGGCCGCAGCTGTCTTCACAAAGGATTTGGACAAGGCCAATTACCTGTCCCAG
GCCCTCCAGGCGGGCACTGTGTGGGTCAACTGCTATGATGTGTTTGGAGCCCAGTCACCC
TTTGGTGGCTACAAGATGTCGGGGAGTGGCCGGGAGTTGGGCGAGTACGGGCTGCAGGCA
TACACTGAAGTGAAAACTGTCACAGTCAAAGTGCCTCAGAAGAACTCATAA
PF00171
Aldedh
function
oxidoreductase activity
function
catalytic activity
process
metabolism
process
physiological process
BE0001067
ATP-binding cassette sub-family G member 2
Human
inhibitor
# Perez M, Real R, Mendoza G, Merino G, Prieto JG, Alvarez AI: Milk secretion of nitrofurantoin, as a specific BCRP/ABCG2 substrate, in assaf sheep: modulation by isoflavones. J Vet Pharmacol Ther. 2009 Oct;32(5):498-502. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/19754918
unknown
ATP-binding cassette sub-family G member 2
Defense mechanisms and xenobiotic export
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
ABCG2
4q22
Cell membrane; multi-pass membrane protein
396-416
429-449
478-498
507-527
536-556
631-651
8.9
72315.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:74
GenAtlas
ABCG2
GeneCards
ABCG2
GenBank Gene Database
AF103796
GenBank Protein Database
4185796
UniProtKB
Q9UNQ0
UniProt Accession
ABCG2_HUMAN
Breast cancer resistance protein
CD338 antigen
CDw338
Mitoxantrone resistance-associated protein
Placenta-specific ATP- binding cassette transporter
>ATP-binding cassette sub-family G member 2
MSSSNVEVFIPVSQGNTNGFPATASNDLKAFTEGAVLSFHNICYRVKLKSGFLPCRKPVE
KEILSNINGIMKPGLNAILGPTGGGKSSLLDVLAARKDPSGLSGDVLINGAPRPANFKCN
SGYVVQDDVVMGTLTVRENLQFSAALRLATTMTNHEKNERINRVIQELGLDKVADSKVGT
QFIRGVSGGERKRTSIGMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIF
SIHQPRYSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADFFLDIING
DSTAVALNREEDFKATEIIEPSKQDKPLIEKLAEIYVNSSFYKETKAELHQLSGGEKKKK
ITVFKEISYTTSFCHQLRWVSKRSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDS
TGIQNRAGVLFFLTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLP
MRMLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVSVATLL
MTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNEFLGQNFCPGLNATGN
NPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALACMIVIFLTIAYLKLLFLKKYS
>1968 bp
ATGTCTTCCAGTAATGTCGAAGTTTTTATCCCAGTGTCACAAGGAAACACCAATGGCTTC
CCCGCGACAGTTTCCAATGACCTGAAGGCATTTACTGAAGGAGCTGTGTTAAGTTTTCAT
AACATCTGCTATCGAGTAAAACTGAAGAGTGGCTTTCTACCTTGTCGAAAACCAGTTGAG
AAAGAAATATTATCGAATATCAATGGGATCATGAAACCTGGTCTCAACGCCATCCTGGGA
CCCACAGGTGGAGGCAAATCTTCGTTATTAGATGTCTTAGCTGCAAGGAAAGATCCAAGT
GGATTATCTGGAGATGTTCTGATAAATGGAGCACCGCGACCTGCCAATTTCAAATGTAAT
TCAGGTTACGTGGTACAAGATGATGTTGTGATGGGCACTCTGACGGTGAGAGAAAACTTA
CAGTTCTCAGCAGCTCTTCGGCTTGCAACAACTATGACGAATCATGAAAAAAACGAACGG
ATTAACAGGGTCATTGAAGAGTTAGGTCTGGATAAAGTGGCAGACTCCAAGGTTGGAACT
CAGTTTATCCGTGGTGTGTCTGGAGGAGAAAGAAAAAGGACTAGTATAGGAATGGAGCTT
ATCACTGATCCTTCCATCTTGTCCTTGGATGAGCCTACAACTGGCTTAGACTCAAGCACA
GCAAATGCTGTCCTTTTGCTCCTGAAAAGGATGTCTAAGCAGGGACGAACAATCATCTTC
TCCATTCATCAGCCTCGATATTCCATCTTCAAGTTGTTTGATAGCCTCACCTTATTGGCC
TCAGGAAGACTTATGTTCCACGGGCCTGCTCAGGAGGCCTTGGGATACTTTGAATCAGCT
GGTTATCACTGTGAGGCCTATAATAACCCTGCAGACTTCTTCTTGGACATCATTAATGGA
GATTCCACTGCTGTGGCATTAAACAGAGAAGAAGACTTTAAAGCCACAGAGATCATAGAG
CCTTCCAAGCAGGATAAGCCACTCATAGAAAAATTAGCGGAGATTTATGTCAACTCCTCC
TTCTACAAAGAGACAAAAGCTGAATTACATCAACTTTCCGGGGGTGAGAAGAAGAAGAAG
ATCACAGTCTTCAAGGAGATCAGCTACACCACCTCCTTCTGTCATCAACTCAGATGGGTT
TCCAAGCGTTCATTCAAAAACTTGCTGGGTAATCCCCAGGCCTCTATAGCTCAGATCATT
GTCACAGTCGTACTGGGACTGGTTATAGGTGCCATTTACTTTGGGCTAAAAAATGATTCT
ACTGGAATCCAGAACAGAGCTGGGGTTCTCTTCTTCCTGACGACCAACCAGTGTTTCAGC
AGTGTTTCAGCCGTGGAACTCTTTGTGGTAGAGAAGAAGCTCTTCATACATGAATACATC
AGCGGATACTACAGAGTGTCATCTTATTTCCTTGGAAAACTGTTATCTGATTTATTACCC
ATGAGGATGTTACCAAGTATTATATTTACCTGTATAGTGTACTTCATGTTAGGATTGAAG
CCAAAGGCAGATGCCTTCTTCGTTATGATGTTTACCCTTATGATGGTGGCTTATTCAGCC
AGTTCCATGGCACTGGCCATAGCAGCAGGTCAGAGTGTGGTTTCTGTAGCAACACTTCTC
ATGACCATCTGTTTTGTGTTTATGATGATTTTTTCAGGTCTGTTGGTCAATCTCACAACC
ATTGCATCTTGGCTGTCATGGCTTCAGTACTTCAGCATTCCACGATATGGATTTACGGCT
TTGCAGCATAATGAATTTTTGGGACAAAACTTCTGCCCAGGACTCAATGCAACAGGAAAC
AATCCTTGTAACTATGCAACATGTACTGGCGAAGAATATTTGGTAAAGCAGGGCATCGAT
CTCTCACCCTGGGGCTTGTGGAAGAATCACGTGGCCTTGGCTTGTATGATTGTTATTTTC
CTCACAATTGCCTACCTGAAATTGTTATTTCTTAAAAAATATTCTTAA
PF00005
ABC_tran
PF01061
ABC2_membrane
function
hydrolase activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
ATP binding
function
hydrolase activity, acting on acid anhydrides
function
hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
function
pyrophosphatase activity
function
nucleoside-triphosphatase activity
function
binding
function
ATPase activity
function
catalytic activity
"
|
ns1:drugCategory | |
owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object