SCS-C000746
Lobopaucinoid R
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane diterpenoids
Chemical Structure
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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
302.4 Da
Threshold ≤ 500
ALogP
4.62
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:
C20H30O2
Molecular Weight:
302.4500 Da
SMILES:
C=CC1(C)CCC(C(C)(O)C=CC=C(C)C=O)CC1C(=C)C
InChIKey:
QJARGKVEXXKZOK-UHFFFAOYSA-N
InChI:
InChI=1S/C20H30O2/c1-7-19(5)12-10-17(13-18(19)15(2)3)20(6,22)11-8-9-16(4)14-21/h7-9,11,14,17-18,22H,1-2,10,12-13H2,3-6H3
Calculated Properties
ALogP:
4.623 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000746
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.