SCS-C005292

bagrelactone A

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Zhuhai

DOI: 10.1021/acs.jnatprod.6b01136 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

271.3 Da

Threshold ≤ 500

ALogP

2.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H13NO4

Molecular Weight:

271.2720 Da

SMILES:

O=C1Oc2ccc(cc2)[C@H](O)CNc2cc1ccc2O

InChIKey:

                        SUCINPRFZZSBGM-CQSZACIVSA-N
                        
                    

InChI:

InChI=1S/C15H13NO4/c17-13-6-3-10-7-12(13)16-8-14(18)9-1-4-11(5-2-9)20-15(10)19/h1-7,14,16-18H,8H2/t14-/m1/s1

Calculated Properties

ALogP:

2.070 lipophilicity

TPSA:

78.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005292

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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: CMNPD28484

Biological Activity Data

No bioactivity data available for this compound.

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