SCS-C001894
diacetate 10
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
460.6 Da
Threshold ≤ 500
ALogP
4.35
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H36O7
Molecular Weight:
460.5670 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]2OC(C)=O
InChIKey:
GADIHDGBZQEQMJ-MJBBGMOCSA-N
InChI:
InChI=1S/C26H36O7/c1-16-8-6-9-17(2)14-22(31-20(5)28)24-21(18(3)25(29)32-24)15-23-26(33-23,11-7-10-16)12-13-30-19(4)27/h9-10,21-24H,3,6-8,11-15H2,1-2,4-5H3/b16-10+,17-9+/t21-,22-,23-,24-,26+/m1/s1
Calculated Properties
ALogP:
4.354 lipophilicity
TPSA:
91.43 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001894
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.