SCS-C006806

5,8-epoxycembranolide

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

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

392.5 Da

Threshold ≤ 500

ALogP

3.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O6

Molecular Weight:

392.4920 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@]1(C)CC[C@@H]2O1

InChIKey:

                        SBHQTFJDBYTNNZ-HCTIHVIFSA-N
                        
                    

InChI:

InChI=1S/C22H32O6/c1-13-15-6-9-21(4,28-19(13)24)17-8-11-20(3,26-17)16(25-14(2)23)7-10-22(5)18(12-15)27-22/h15-18H,1,6-12H2,2-5H3/t15-,16-,17-,18-,20-,21+,22-/m0/s1

Calculated Properties

ALogP:

3.465 lipophilicity

TPSA:

74.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006806

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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