SCS-C006713
(+)-laevigatol 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
Lobophytum crassum
(soft coral)
Original source name: Lobophytum crissum
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
South China Sea
· -20 m
DOI:
10.3390/md23120468
· 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=C1CO[C@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@]12O
InChIKey:
LLQFTUZILJEPRG-SHUXGIFKSA-N
InChI:
InChI=1S/C20H30O3/c1-14-6-5-10-19(4)17(23-19)8-7-15(2)12-18-20(21,11-9-14)16(3)13-22-18/h6,12,17-18,21H,3,5,7-11,13H2,1-2,4H3/b14-6+,15-12+/t17-,18-,19-,20+/m0/s1
Calculated Properties
ALogP:
4.077 lipophilicity
TPSA:
41.99 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-C006713
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.