SCS-C008134
7α-hydroxyl-8α-methoxy deepoxysarcophine
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
348.5 Da
Threshold ≤ 500
ALogP
4.24
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H32O4
Molecular Weight:
348.4830 Da
SMILES:
CO[C@]1(C)CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H]1O
InChIKey:
OGDIPDDKOOVFTL-LFDXQZSNSA-N
InChI:
InChI=1S/C21H32O4/c1-14-7-6-12-21(4,24-5)19(22)11-9-15(2)13-18-17(10-8-14)16(3)20(23)25-18/h7,13,18-19,22H,6,8-12H2,1-5H3/b14-7+,15-13+/t18-,19+,21+/m0/s1
Calculated Properties
ALogP:
4.241 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008134
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 |