SCS-C002468
3β,6α,11-trihydroxy-9,11-seco-5α-cholest-7-ene-9-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
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Beihai
· -15~-20m
Academic Journal of Second Military Medical University, 2015, 36(6), 655-660.
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.7 Da
Threshold ≤ 500
ALogP
5.98
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O4
Molecular Weight:
446.6720 Da
SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CC=CO
InChIKey:
SXCARAIAZMOHOE-GOXSGPQUSA-N
InChI:
InChI=1S/C28H46O4/c1-18(2)8-6-9-19(3)22-10-11-23(27(22,4)13-7-15-29)21-17-25(31)24-16-20(30)12-14-28(24,5)26(21)32/h7,15,17-20,22-25,29-31H,6,8-14,16H2,1-5H3/t19-,20+,22-,23+,24-,25+,27-,28+/m1/s1
Calculated Properties
ALogP:
5.980 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002468
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | A549 | 30.42 μg/mL | — |
| Antitumor | IC50 | A549 | 21.32 μg/mL | — |