SCS-C003774

endronpholide E

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Dendronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Dendronephthya Species NA

Sanya Bay

DOI: 10.1021/np800003w · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.5 Da

Threshold ≤ 500

ALogP

3.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

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

InChIKey:

                        DDVQLQBZUYJIOQ-OJCJVJNSSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-6-27-21(25)17(4)18-12-13-22(5,26)20(24)11-10-15(2)8-7-9-16(3)19(23)14-18/h8-9,18-19,23,26H,4,6-7,10-14H2,1-3,5H3/b15-8+,16-9+/t18-,19+,22-/m1/s1

Calculated Properties

ALogP:

3.650 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003774

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: CMNPD18246

Biological Activity Data

No bioactivity data available for this compound.

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