SCS-C000089
12a-methyl-1E,3E,7E-cembratrien-10-one
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
Sinularia nanolobata
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia nanolobata
Ximao Island
· -20m
DOI:
10.3390/molecules28196892
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.3 Da
Threshold ≤ 500
ALogP
5.79
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H34O2
Molecular Weight:
318.2554 Da
SMILES:
COC(C)(C)/C1=C/C=C(\C)CC/C=C(\C)CC(=O)C[C@@H](C)CC1
InChIKey:
HFKPPQAEAUYFEP-VQNGFSKQSA-N
InChI:
InChI=1S/C21H34O2/c1-16-8-7-9-17(2)14-20(22)15-18(3)11-13-19(12-10-16)21(4,5)23-6/h9-10,12,18H,7-8,11,13-15H2,1-6H3/b16-10+,17-9+,19-12+/t18-/m0/s1
Calculated Properties
ALogP:
5.790 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000089
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 | IC50 | human erythroleukemia (HEL) cell lines | 37.09 μM | 10.3390/molecules28196892 Molecules |