SCS-C007007
Subergorgiaol C
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids | Vitamin D3 and derivatives
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 rubra
(NA)
Original source name: Subergorgia rubra (S. rubra)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia rubra
South China Sea
· 20 m
DOI:
10.1016/j.steroids.2014.12.001
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
430.7 Da
Threshold ≤ 500
ALogP
6.26
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O3
Molecular Weight:
430.6730 Da
SMILES:
Cc1ccc(O)cc1CC[C@]1(O)[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]21
InChIKey:
APTXPMVPBROKAO-PVOGSPOHSA-N
InChI:
InChI=1S/C28H46O3/c1-18(2)19(3)7-8-21(5)24-11-12-25-27(24,6)15-14-26(30)28(25,31)16-13-22-17-23(29)10-9-20(22)4/h9-10,17-19,21,24-26,29-31H,7-8,11-16H2,1-6H3/t19-,21-,24-,25-,26-,27-,28-/m1/s1
Calculated Properties
ALogP:
6.260 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
8
Ring Count:
3
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007007
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Vitamin D3 and derivatives
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 | — | Tested human tumor cell lines (HepG2 | Most of them showed weak cytotoxic activities to all of the cell lines | 10.1016/j.steroids.2014.12.001 Steroids |