SCS-C004702
3β-hydroxystigmast-5-en-7-one
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane 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
Polymastia sobustia
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Polymastiida
Family
Polymastiidae
Genus
Polymastia
Species
Polymastia sobustia
South China Sea
DOI:
10.1039/b009029h
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
7.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O2
Molecular Weight:
428.7010 Da
SMILES:
CCC(CC[C@@H](C)[C@H]1CCC2C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey:
ICFXJOAKQGDRCT-UCDNVQDCSA-N
InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20?,22+,23-,24?,25?,27?,28+,29-/m1/s1
Calculated Properties
ALogP:
7.204 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8966 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004702
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.