SCS-C004513

pseudonocardide E

Pathway: Fatty acids Superclass: Eicosanoids

Chemical Structure

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Source Information

Pseudonocardia sp. (actinomycete)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Pseudonocardiales Family Pseudonocardiaceae Genus Pseudonocardia Species NA

South China Sea

DOI: 10.1002/hlca.201500109 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

256.3 Da

Threshold ≤ 500

ALogP

1.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24O4

Molecular Weight:

256.3420 Da

SMILES:

CCCCCCC(O)/C=C/[C@@H](O)[C@@H]1CCC(=O)O1

InChIKey:

                        VITKSVJVZYYBTO-SRNBMBNKSA-N
                        
                    

InChI:

InChI=1S/C14H24O4/c1-2-3-4-5-6-11(15)7-8-12(16)13-9-10-14(17)18-13/h7-8,11-13,15-16H,2-6,9-10H2,1H3/b8-7+/t11?,12-,13+/m1/s1

Calculated Properties

ALogP:

1.940 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004513

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Eicosanoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27259

Biological Activity Data

No bioactivity data available for this compound.

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