SCS-C004906

pseudonocardide C

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

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

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:

CCCCCC/C=C\[C@@H](O)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O

InChIKey:

                        VQGZYKWPLALSMC-LYQSOAGOSA-N
                        
                    

InChI:

InChI=1S/C14H24O5/c1-2-3-4-5-6-7-8-10(15)13(18)14-11(16)9-12(17)19-14/h7-8,10-11,13-16,18H,2-6,9H2,1H3/b8-7-/t10-,11+,13-,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-C004906

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27257

Biological Activity Data

No bioactivity data available for this compound.

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