Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04693"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE"
|
| drugbank:description |
"
experimental
This compound belongs to the ketosteroids. These are steroid derivatives comprising a ketone group attached to steroid skeleton.
Ketosteroids
Organic Compounds
Lipids
Steroids and Steroid Derivatives
Ketosteroids
Estrogens and Derivatives
Cyclohexanones
Polyamines
cyclohexanone
ketone
polyamine
carbonyl group
logP
3.2
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
8.79e-03 g/l
ALOGPS
logP
3.67
ChemAxon
IUPAC Name
(1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione
ChemAxon
Traditional IUPAC Name
(1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione
ChemAxon
Molecular Weight
274.3978
ChemAxon
Monoisotopic Weight
274.193280076
ChemAxon
SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CCC2=O
ChemAxon
Molecular Formula
C18H26O2
ChemAxon
InChI
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
ChemAxon
InChIKey
InChIKey=CRDKSBHJIGNEOH-IMRIKWHGSA-N
ChemAxon
Polar Surface Area (PSA)
34.14
ChemAxon
Refractivity
78.31
ChemAxon
Polarizability
32.21
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
19.96
ChemAxon
pKa (strongest basic)
-7.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5288172
PubChem Substance
46506451
PDB
ESR
BE0001607
Steroid Delta-isomerase
Comamonas testosteroni
unknown
Steroid Delta-isomerase
Involved in steroid delta-isomerase activity
A 3-oxo-Delta(5)-steroid = a 3-oxo-Delta(4)- steroid
ksi
None
5.13
13398.0
Comamonas testosteroni
GenBank Gene Database
M22749
GenBank Protein Database
151322
UniProtKB
P00947
UniProt Accession
SDIS_COMTE
Delta(5)-3-ketosteroid isomerase
EC 5.3.3.1
>Steroid Delta-isomerase
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAAIREFYANSLK
LPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKN
IHAGA
>378 bp
ATGAATACCCCAGAACATATGACCGCCGTGGTACAGCGCTATGTGGCTGCGCTCAATGCC
GGCGATCTGGACGGCATCGTCGCGCTGTTTGCCGATGACGCCACGGTGGAAGACCCCGTG
GGTTCCGAGCCCAGGTCCGGTACGGCTGCGATTCGTGAGTTTTACGCCAACTCGCTCAAA
CTGCCTTTGGCGGTGGAGCTGACGCAGGAGGTACGCGCGGTCGCCAACGAAGCGGCCTTC
GCTTTCACCGTCAGCTTCGAGTATCAGGGCCGCAAGACCGTGGTTGCGCCCATCGATCAC
TTTCGCTTCAATGGCGCCGGCAAGGTGGTGAGCATGCGCGCCTTGTTTGGCGAGAAGAAT
ATTCACGCTGGCGCCTGA
PF02136
NTF2
component
cell
component
intracellular
function
catalytic activity
function
transporter activity
function
isomerase activity
function
intramolecular oxidoreductase activity
function
intramolecular oxidoreductase activity, transposing C=C bonds
function
steroid delta-isomerase activity
process
transport
process
physiological process
process
cellular physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object