SCS-C006797

lobophycrasin G

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum crassum (soft coral)

Original source name: L. crassum

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum crassum

South China Sea

DOI: 10.1038/s41401-024-01347-z · Acta Pharmacologica Sinica

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.5 Da

Threshold ≤ 500

ALogP

4.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O3

Molecular Weight:

332.4840 Da

SMILES:

C=C(C(=O)OC)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@@H](O)/C=C(\C)CC1

InChIKey:

                        RCIRJXBUBHNFOU-PGWLYTNZSA-N
                        
                    

InChI:

InChI=1S/C21H32O3/c1-15-7-6-8-16(2)13-20(22)14-17(3)10-12-19(11-9-15)18(4)21(23)24-5/h8-9,14,19-20,22H,4,6-7,10-13H2,1-3,5H3/b15-9+,16-8+,17-14+/t19-,20+/m0/s1

Calculated Properties

ALogP:

4.886 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006797

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane 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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