SCS-C000738
Lobopaucinoid J
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane 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 pauciflorum
(soft coral)
Original source name: Lobophytum pauciflorum Ehrenberg
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum pauciflorum
Yongle Islands
DOI:
10.1016/j.phytochem.2025.114416
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.5 Da
Threshold ≤ 500
ALogP
4.26
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H36O3
Molecular Weight:
336.5100 Da
SMILES:
C=C[C@@]1(C)CC[C@H]([C@](C)(/C=C/[C@H](O)C(C)(C)O)OC)C[C@@H]1C(=C)C
InChIKey:
UVLHPWDTZBKASV-BMNAULRZSA-N
InChI:
InChI=1S/C21H36O3/c1-9-20(6)12-10-16(14-17(20)15(2)3)21(7,24-8)13-11-18(22)19(4,5)23/h9,11,13,16-18,22-23H,1-2,10,12,14H2,3-8H3/b13-11+/t16-,17+,18-,20-,21-/m0/s1
Calculated Properties
ALogP:
4.264 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000738
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.