SCS-C006542
lobocaline D
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 catalai
(NA)
Original source name: Lobophytum catalai Tixier-Durivault | L. catalai
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum catalai
Offshore Hainan Island
· -15 m
· 18°15′ N, 109°30′ E
DOI:
10.3390/md22010050
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.5 Da
Threshold ≤ 500
ALogP
4.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
C/C1=C\C[C@H](O)/C(C)=C/C=C(/C(C)C)CC[C@@]2(C)O[C@@H]2CC1
InChIKey:
KFTGFYDAJPEXTO-XLGKMDMBSA-N
InChI:
InChI=1S/C20H32O2/c1-14(2)17-9-8-16(4)18(21)10-6-15(3)7-11-19-20(5,22-19)13-12-17/h6,8-9,14,18-19,21H,7,10-13H2,1-5H3/b15-6+,16-8+,17-9+/t18-,19+,20+/m0/s1
Calculated Properties
ALogP:
4.944 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006542
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.