SCS-C000735
Lobopaucinoid G
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane diterpenoids
Glycoside
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
320.5 Da
Threshold ≤ 500
ALogP
3.98
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:
C20H32O3
Molecular Weight:
320.4700 Da
SMILES:
C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)O[C@H]2O)C[C@@H]1C(=C)C
InChIKey:
PEBKQIVAXWAPKG-FXTJJVCJSA-N
InChI:
InChI=1S/C20H32O3/c1-7-20(6)11-10-14(12-16(20)13(2)3)15-8-9-17(19(4,5)22)23-18(15)21/h7-8,14,16-18,21-22H,1-2,9-12H2,3-6H3/t14-,16+,17+,18+,20-/m0/s1
Calculated Properties
ALogP:
3.976 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000735
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.