SCS-C004806

pseudonocardide D

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

254.3 Da

Threshold ≤ 500

ALogP

1.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O4

Molecular Weight:

254.3260 Da

SMILES:

CCCCCC/C=C\[C@H]1O[C@H]2CC(=O)O[C@@H]2[C@@H]1O

InChIKey:

                        RAFLDHZZPYXCPU-LYQSOAGOSA-N
                        
                    

InChI:

InChI=1S/C14H22O4/c1-2-3-4-5-6-7-8-10-13(16)14-11(17-10)9-12(15)18-14/h7-8,10-11,13-14,16H,2-6,9H2,1H3/b8-7-/t10-,11+,13-,14+/m1/s1

Calculated Properties

ALogP:

1.957 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004806

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27258

Biological Activity Data

No bioactivity data available for this compound.

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