SCS-C000730

Lobopaucinoid B

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

286.4 Da

Threshold ≤ 500

ALogP

5.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.4500 Da

SMILES:

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

InChIKey:

                        NTVQPNNNCOJJTF-NAIUHVBASA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-8-20(7)12-11-18(13-19(20)14(2)3)16(5)10-9-15(4)17(6)21/h8-10,18-19H,1-2,11-13H2,3-7H3/b15-9+,16-10+/t18-,19+,20-/m0/s1

Calculated Properties

ALogP:

5.653 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000730

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

No bioactivity data available for this compound.

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