SCS-C006795

lobophycrasin E

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

304.5 Da

Threshold ≤ 500

ALogP

4.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C=C(CO)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](O)C1

InChIKey:

                        VHWVPSTYPUWIAT-RBVXOMOKSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15-7-5-8-16(2)11-12-19(18(4)14-21)13-20(22)17(3)10-6-9-15/h7,10-11,19-22H,4-6,8-9,12-14H2,1-3H3/b15-7+,16-11+,17-10+/t19-,20-/m0/s1

Calculated Properties

ALogP:

4.705 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006795

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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