SCS-C002465
subergorgol B
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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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
448.6 Da
Threshold ≤ 500
ALogP
4.71
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H44O5
Molecular Weight:
448.6440 Da
SMILES:
CC(C)CCC[C@](C)(O)[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)/C=C/O
InChIKey:
VFBZJZIFRQPTEL-RDHFFYEFSA-N
InChI:
InChI=1S/C27H44O5/c1-17(2)7-6-11-27(5,32)23-9-8-20(25(23,3)13-14-28)19-16-22(30)21-15-18(29)10-12-26(21,4)24(19)31/h13-14,16-18,20-23,28-30,32H,6-12,15H2,1-5H3/b14-13+/t18-,20-,21+,22-,23-,25-,26-,27-/m0/s1
Calculated Properties
ALogP:
4.705 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8148 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002465
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 | — | A549, MG63 | No activity | — |