SCS-C000739
Lobopaucinoid K
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
274.4 Da
Threshold ≤ 500
ALogP
4.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H26O2
Molecular Weight:
274.4000 Da
SMILES:
C=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(=O)O)C[C@@H]1C(=C)C
InChIKey:
YKVGMPUBKRBPAA-XEEHUKGUSA-N
InChI:
InChI=1S/C18H26O2/c1-6-18(5)11-10-15(12-16(18)13(2)3)14(4)8-7-9-17(19)20/h6-9,15-16H,1-2,10-12H2,3-5H3,(H,19,20)/b9-7+,14-8+/t15-,16+,18-/m0/s1
Calculated Properties
ALogP:
4.758 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000739
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.