SCS-C000744

Lobopaucinoid P

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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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

5.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H36O2

Molecular Weight:

320.5100 Da

SMILES:

C=C1CCC[C@@]2(C)CC[C@H](/C(C)=C/C[C@H](O)C(C)(C)OC)C[C@H]12

InChIKey:

                        WTNAWVLHHPFAQM-GCGMBCIHSA-N
                        
                    

InChI:

InChI=1S/C21H36O2/c1-15(9-10-19(22)20(3,4)23-6)17-11-13-21(5)12-7-8-16(2)18(21)14-17/h9,17-19,22H,2,7-8,10-14H2,1,3-6H3/b15-9+/t17-,18+,19-,21-/m0/s1

Calculated Properties

ALogP:

5.271 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8095 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000744

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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