SCS-C002483
(22E)-3β-hydroxycholest-5,22(23)-dien-7-one
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia acuta
(short finger soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia acuta
Weizhou Island
Chinese Journal of Marine Drugs, 2014, 33(6), 27-31.
Drug-likeness (Lipinski Ro5)
Molecular Weight
398.6 Da
Threshold ≤ 500
ALogP
6.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H42O2
Molecular Weight:
398.6310 Da
SMILES:
CC(C)CC=CC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C
InChIKey:
OEUNIWGBYMEXOA-UHFFFAOYSA-N
InChI:
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3
Calculated Properties
ALogP:
6.344 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8148 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002483
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.