Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04131"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
Anthracyclines
Organic Compounds
Phenylpropanoids and Polyketides
Anthracyclines
Tetracenequinones
Anthraquinones
Amino Sugars
Tetralins
Phenols and Derivatives
Oxanes
Tertiary Alcohols
Secondary Alcohols
Tertiary Amines
Polyols
Ketones
Dialkyl Ethers
Enols
Polyamines
Acetals
tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
anthracene
acene
amino sugar
tetralin
phenol derivative
benzene
oxane
tertiary alcohol
tertiary amine
secondary alcohol
ketone
polyol
enol
dialkyl ether
acetal
ether
polyamine
amine
alcohol
carbonyl group
organonitrogen compound
logP
2.7
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
2.44e-01 g/l
ALOGPS
logP
3.54
ChemAxon
IUPAC Name
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
ChemAxon
Traditional IUPAC Name
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione
ChemAxon
Molecular Weight
511.5635
ChemAxon
Monoisotopic Weight
511.220617037
ChemAxon
SMILES
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2C1)C(=O)C1=CC=CC(O)=C1C3=O
ChemAxon
Molecular Formula
C28H33NO8
ChemAxon
InChI
InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20+,24-,28-/m0/s1
ChemAxon
InChIKey
InChIKey=BLGDWFJQIHBUJY-KZCXHDHUSA-N
ChemAxon
Polar Surface Area (PSA)
136.76
ChemAxon
Refractivity
135.98
ChemAxon
Polarizability
54.09
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
8.95
ChemAxon
pKa (strongest basic)
8.26
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
PubChem Compound
46936898
PubChem Substance
46506009
PDB
AKT
BE0002558
RdmC
Streptomyces purpurascens
unknown
RdmC
rdmC
None
4.92
31792.0
Streptomyces purpurascens
GenBank Gene Database
U10405
UniProtKB
Q54528
UniProt Accession
Q54528_9ACTO
>RdmC
MSERIVPSGDVELWSDDFGDPADPALLLVMGGNLSALGWPDEFARRLADGGLHVIRYDHR
DTGRSTTRDFAAHPYGFGELAADAVAVLDGWGVDRAHVVGLSMGATITQVIALDHHDRLS
SLTMLLGGGLDIDFDANIERVMRGEPTLDGLPGPQQPFLDALALMNQPAEGRAAEVAKRV
SKWRILSGTGVPFDDAEYARWEERAIDHAGGVLAEPYAHYSLTLPPPSRAAELREVTVPT
LVIQAEHDPIAPAPHGKHLAGLIPTARLAEIPGMGHALPSSVHGPLAEVILAHTRSAA
>897 bp
ATGTCCGAACGCATCGTGCCGAGCGGGGACGTCGAGCTGTGGAGCGACGACTTCGGTGAC
CCGGCGGACCCGGCGCTGCTGCTCGTCATGGGCGGCAACCTCTCCGCCCTCGGCTGGCCC
GACGAGTTCGCCCGGCGGCTCGCCGACGGCGGCCTCCACGTCATCCGCTACGACCACCGC
GACACCGGCCGCTCCACCACCCGCGACTTCGCCGCGCACCCCTACGGCTTCGGCGAGCTG
GCCGCCGACGCGGTCGCCGTCCTCGACGGCTGGGGCGTCGACCGGGCCCATGTCGTCGGC
CTCTCGATGGGGGCGACCATCACCCAGGTCATCGCCCTCGACCACCACGACCGGCTGAGC
AGCCTGACCATGCTGCTCGGCGGCGGGCTCGACATCGACTTCGACGCCAACATCGAGCGC
GTGATGCGCGGCGAACCCACGCTGGACGGCCTGCCCGGGCCCCAGCAGCCGTTCCTGGAC
GCGCTCGCCCTGATGAACCAGCCGGCCGAGGGACGCGCCGCCGAGGTGGCCAAGCGCGTG
AGCAAGTGGCGCATCCTCTCCGGCACGGGTGTGCCGTTCGACGACGCCGAGTACGCGCGG
TGGGAGGAACGGGCGATCGACCACGCGGGGGGCGTCCTCGCCGAGCCGTACGCGCACTAC
TCGCTGACCCTGCCGCCGCCGTCCCGGGCCGCCGAGCTGCGCGAGGTCACCGTGCCGACC
CTGGTCATCCAGGCCGAGCACGACCCCATCGCCCCCGCGCCGCACGGCAAGCACCTCGCC
GGGCTCATCCCCACCGCGCGCCTCGCGGAGATCCCGGGCATGGGGCACGCCCTGCCTTCC
TCGGTCCACGGGCCGCTCGCCGAGGTCATCCTCGCCCACACCCGCTCGGCGGCCTGA
PF00561
Abhydrolase_1
"
|
| rdf:type | |
| rdfs:label |
"10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object