SCS-C004746

pseudonocardide B

Pathway: Polyketides

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

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

272.3 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24O5

Molecular Weight:

272.3410 Da

SMILES:

CC(O)CCCC/C=C\[C@@H](O)[C@@H](O)[C@@H]1CCC(=O)O1

InChIKey:

                        HVNQKXWOAYJQBY-WKCNPMKGSA-N
                        
                    

InChI:

InChI=1S/C14H24O5/c1-10(15)6-4-2-3-5-7-11(16)14(18)12-8-9-13(17)19-12/h5,7,10-12,14-16,18H,2-4,6,8-9H2,1H3/b7-5-/t10?,11-,12+,14-/m1/s1

Calculated Properties

ALogP:

0.911 lipophilicity

TPSA:

86.99 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-C004746

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27256

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds