Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07339"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the indoles and derivatives. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Indoles and Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
o-Quinones
o-Benzoquinones
Pyrrolidines
Secondary Alcohols
Tertiary Amines
Polyamines
Enamines
o-quinone
quinone
o-benzoquinone
pyrrolidine
ketone
tertiary amine
secondary alcohol
polyamine
enamine
organonitrogen compound
amine
alcohol
carbonyl group
logP
0.08
ALOGPS
logS
-0.42
ALOGPS
Water Solubility
6.80e+01 g/l
ALOGPS
logP
-0.31
ChemAxon
IUPAC Name
(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione
ChemAxon
Traditional IUPAC Name
(3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
ChemAxon
Molecular Weight
179.1727
ChemAxon
Monoisotopic Weight
179.058243159
ChemAxon
SMILES
[H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12
ChemAxon
Molecular Formula
C9H9NO3
ChemAxon
InChI
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
ChemAxon
InChIKey
InChIKey=RPHLQSHHTJORHI-SECBINFHSA-N
ChemAxon
Polar Surface Area (PSA)
57.61
ChemAxon
Refractivity
48.56
ChemAxon
Polarizability
17.39
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.09
ChemAxon
pKa (strongest basic)
3.88
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
23270857
PubChem Substance
99443810
ChemSpider
10430889
PDB
AD1
BE0000220
Ribosyldihydronicotinamide dehydrogenase [quinone]
Human
# 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
Ribosyldihydronicotinamide dehydrogenase [quinone]
Involved in oxidoreductase activity
The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vitamin K-dependent gamma-carboxylation of glutamate residues in prothrombin synthesis
NQO2
6pter-q12
Cytoplasm
None
6.24
25822.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7856
GenAtlas
NQO2
GeneCards
NQO2
GenBank Gene Database
J02888
GenBank Protein Database
190818
UniProtKB
P16083
UniProt Accession
NQO2_HUMAN
EC 1.10.99.2
NRH dehydrogenase [quinone] 2
NRH:quinone oxidoreductase 2
QR2
Quinone reductase 2
>Ribosyldihydronicotinamide dehydrogenase [quinone]
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLS
NPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVL
CQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCG
FKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
>696 bp
ATGGCAGGTAAGAAAGTACTCATTGTCTATGCACACCAGGAACCCAAGTCTTTCAACGGA
TCCTTGAAGAATGTGGCTGTAGATGAACTGAGCAGGCAGGGCTGCACCGTCACAGTGTCT
GATTTGTATGCCATGAACTTTGAGCCGAGGGCCACAGACAAAGATATCACTGGTACTCTT
TCTAATCCTGAGGTTTTCAATTATGGAGTGGAAACCCACGAAGCCTACAAGCAAAGGTCT
CTGGCTAGCGACATCACTGATGAGCAGAAAAAGGTTCGGGAGGCTGACCTAGTGATATTT
CAGTTCCCGCTGTACTGGTTCAGCGTGCCGGCCATCCTGAAGGGCTGGATGGATAGGGTG
CTGTGCCAGGGCTTTGCCTTTGACATCCCAGGATTCTACGATTCCGGTTTGCTCCAGGGT
AAACTAGCGCTCCTTTCCGTAACCACGGGAGGCACGGCCGAGATGTACACGAAGACAGGA
GTCAATGGAGATTCTCGATACTTCCTGTGGCCACTCCAGCATGGCACATTACACTTCTGT
GGATTTAAAGTCCTTGCCCCTCAGATCAGCTTTGCTCCTGAAATTGCATCCGAAGAAGAA
AGAAAGGGGATGGTGGCTGCGTGGTCCCAGAGGCTGCAGACCATCTGGAAGGAAGAGCCC
ATCCCCTGCACAGCCCACTGGCACTTCGGGCAATAA
PF02525
Flavodoxin_2
function
oxidoreductase activity
function
oxidoreductase activity, acting on NADH or NADPH
function
NAD(P)H dehydrogenase (quinone) activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object