SCS-C001018
sibogol 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
Muricella sibogae
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella sibogae
Weizhou Island
DOI:
10.1002/hlca.201200489
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.7 Da
Threshold ≤ 500
ALogP
7.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O2
Molecular Weight:
412.6580 Da
SMILES:
Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]12
InChIKey:
NNSREHRCNOEXOH-XEVNROCBSA-N
InChI:
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-19,21,24-26,29H,7-8,10,12-16H2,1-6H3/t19-,21+,24-,25+,26-,28+/m0/s1
Calculated Properties
ALogP:
7.353 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001018
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 | — | P388, BEL-7402 | — Structured numeric value is not available in this record; see the primary reference. | 10.1002/hlca.201200489 Helvetica Chimica Acta |