SCS-C000734

Lobopaucinoid F

Pathway: Terpenoids

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

352.5 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O5

Molecular Weight:

352.4700 Da

SMILES:

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

InChIKey:

                        BYKZUSXPQDUPEC-OQXAVBDMSA-N
                        
                    

InChI:

InChI=1S/C20H32O5/c1-12-19(4)9-8-13(10-15(19)20(5,11-21)25-12)14-6-7-16(18(2,3)23)24-17(14)22/h6,12-13,15-16,21,23H,7-11H2,1-5H3/t12-,13+,15+,16-,19-,20-/m1/s1

Calculated Properties

ALogP:

2.591 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000734

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

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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