SCS-C008132
sarcocraol B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Sarcophyton crassocaule
(NA)
Original source name: Sarcophyton crassocaule | S. crassocaule
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton crassocaule
South China Sea
· 20 m
DOI:
10.3390/md23120450
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.5 Da
Threshold ≤ 500
ALogP
4.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O3
Molecular Weight:
318.4570 Da
SMILES:
C=C1CCC2=C(C)CO[C@@H]2/C=C(\C)CC[C@@H](O)[C@@]2(C)CC[C@@H]1O2
InChIKey:
MOHUWZQAHRWPPN-KLSHXSSMSA-N
InChI:
InChI=1S/C20H30O3/c1-13-5-8-19(21)20(4)10-9-17(23-20)14(2)6-7-16-15(3)12-22-18(16)11-13/h11,17-19,21H,2,5-10,12H2,1,3-4H3/b13-11+/t17-,18+,19+,20+/m0/s1
Calculated Properties
ALogP:
4.077 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008132
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
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 | cell viability | HepG2 cells (10 μM and 50 μM | > 90.0 % | 10.3390/md23120450 Marine Drugs |