SCS-C000743

Lobopaucinoid O

Pathway: Terpenoids Superclass: Sesquiterpenoids | Diterpenoids Class: Elemane sesquiterpenoids | Lobane 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

248.4 Da

Threshold ≤ 500

ALogP

4.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O2

Molecular Weight:

248.3600 Da

SMILES:

C=C[C@@]1(C)CC[C@H](/C(C)=C/C(=O)O)C[C@@H]1C(=C)C

InChIKey:

                        GOCSUFRYHCVPDL-VYNCCFNHSA-N
                        
                    

InChI:

InChI=1S/C16H24O2/c1-6-16(5)8-7-13(10-14(16)11(2)3)12(4)9-15(17)18/h6,9,13-14H,1-2,7-8,10H2,3-5H3,(H,17,18)/b12-9+/t13-,14+,16-/m0/s1

Calculated Properties

ALogP:

4.202 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000743

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids Diterpenoids

NPClassifier Class:

Elemane sesquiterpenoids Lobane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition_percent	CuSO4-induced inflammation in transgenic zebrafish [Tg:zlyz-EGFP]	35.13 %	10.1016/j.phytochem.2025.114416 Phytochemistry

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