SCS-C005063

ehrenberoxide A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sarcophyton ehrenbergi (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton ehrenbergi

Dongsha Atoll

DOI: 10.1021/np900693r · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.5 Da

Threshold ≤ 500

ALogP

4.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

COC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/C=C(/C(C)(C)OC)CC1

InChIKey:

                        QBAHATLPNPAHMV-WLGSBYHKSA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-16-9-12-18(21(2,3)25-6)13-11-17(20(23)24-5)8-7-15-22(4)19(26-22)14-10-16/h8-9,12,19H,7,10-11,13-15H2,1-6H3/b16-9+,17-8+,18-12+/t19-,22-/m0/s1

Calculated Properties

ALogP:

4.895 lipophilicity

TPSA:

48.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005063

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 CMNPD: CMNPD20410

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds