SCS-C001889
20-acetylsinularolide C
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
Lobophytum crassum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
Sanya
· -20 m
DOI:
10.1021/np800081p
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
418.5 Da
Threshold ≤ 500
ALogP
3.78
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H34O6
Molecular Weight:
418.5300 Da
SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CCOC(C)=O)CC/C=C(\C)CC/C=C(\C)C[C@@H]2O
InChIKey:
HGOYWBNBGFCSBE-JMMYCENTSA-N
InChI:
InChI=1S/C24H34O6/c1-15-7-5-8-16(2)13-20(26)22-19(17(3)23(27)29-22)14-21-24(30-21,10-6-9-15)11-12-28-18(4)25/h8-9,19-22,26H,3,5-7,10-14H2,1-2,4H3/b15-9+,16-8+/t19-,20+,21-,22-,24+/m1/s1
Calculated Properties
ALogP:
3.783 lipophilicity
TPSA:
85.36 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001889
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
No bioactivity data available for this compound.