SCS-C001012
9,11-secosteroid
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
Weizhou Island
DOI:
10.1002/cbdv.201400021
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.6 Da
Threshold ≤ 500
ALogP
4.51
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H44O4
Molecular Weight:
420.6340 Da
SMILES:
CC(C)CC[C@@H](C)C1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIKey:
MUFBGTPGYVEVOH-DMBWRIRQSA-N
InChI:
InChI=1S/C26H44O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h15-18,20-23,27-29H,6-14H2,1-5H3/t17-,18+,20?,21+,22-,23+,25-,26+/m1/s1
Calculated Properties
ALogP:
4.511 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001012
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 | K562 | 8.1 μM | 10.1002/cbdv.201400021 Chemistry & Biodiversity |