SCS-C000737
Lobopaucinoid I
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
320.5 Da
Threshold ≤ 500
ALogP
5.29
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H36O2
Molecular Weight:
320.5100 Da
SMILES:
C=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@H](O)C(C)(C)OC)C[C@@H]1C(=C)C
InChIKey:
IFYHRIFLHZWVDG-KNTXJHELSA-N
InChI:
InChI=1S/C21H36O2/c1-9-21(7)13-12-17(14-18(21)15(2)3)16(4)10-11-19(22)20(5,6)23-8/h9-10,17-19,22H,1-2,11-14H2,3-8H3/b16-10+/t17-,18+,19-,21-/m0/s1
Calculated Properties
ALogP:
5.293 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000737
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.