SCS-C000732

Lobopaucinoid D

Pathway: Terpenoids Superclass: Diterpenoids Class: 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

360.5 Da

Threshold ≤ 500

ALogP

4.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O4

Molecular Weight:

360.4900 Da

SMILES:

C=C[C@]1(C)C[C@@H](C2=CC[C@H](C(C)(C)OC(C)=O)OC2=O)CC[C@@H]1C(=C)C

InChIKey:

                        GKNMARMYZCVBOV-OSGXGRJZSA-N
                        
                    

InChI:

InChI=1S/C22H32O4/c1-8-22(7)13-16(9-11-18(22)14(2)3)17-10-12-19(25-20(17)24)21(5,6)26-15(4)23/h8,10,16,18-19H,1-2,9,11-13H2,3-7H3/t16-,18+,19+,22+/m0/s1

Calculated Properties

ALogP:

4.755 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000732

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

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]	24.34 %	10.1016/j.phytochem.2025.114416 Phytochemistry

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