SCS-C000729

Lobopaucinoid A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Iphionane sesquiterpenoids

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

350.4 Da

Threshold ≤ 500

ALogP

2.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O5

Molecular Weight:

350.4500 Da

SMILES:

CC(=O)[C@]12C[C@H](C3=CC[C@H](C(C)(C)O)OC3=O)CC[C@@]1(C)CC[C@@H]2O

InChIKey:

                        TYCUKWWNAJDVFC-OPLZCHAUSA-N
                        
                    

InChI:

InChI=1S/C20H30O5/c1-12(21)20-11-13(7-9-19(20,4)10-8-15(20)22)14-5-6-16(18(2,3)24)25-17(14)23/h5,13,15-16,22,24H,6-11H2,1-4H3/t13-,15+,16-,19+,20+/m1/s1

Calculated Properties

ALogP:

2.536 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000729

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Iphionane sesquiterpenoids

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
Antifibrotic / Organ protection	—	isoniazid and alcohol-induced liver injury in zebrafish model	20.0 μM	10.1016/j.phytochem.2025.114416 Phytochemistry

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