SCS-C000745
Lobopaucinoid Q
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane sesquiterpenoids
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
318.4 Da
Threshold ≤ 500
ALogP
4.16
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:
318.4500 Da
SMILES:
C=C1CCC[C@@]2(C)CC[C@H](C3=CC[C@H](C(C)(C)O)OC3=O)C[C@H]12
InChIKey:
LSRBDNJZDMYQBQ-MCNSXXNHSA-N
InChI:
InChI=1S/C20H30O3/c1-13-6-5-10-20(4)11-9-14(12-16(13)20)15-7-8-17(19(2,3)22)23-18(15)21/h7,14,16-17,22H,1,5-6,8-12H2,2-4H3/t14-,16+,17+,20-/m0/s1
Calculated Properties
ALogP:
4.162 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000745
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.