SCS-C004620

bacilsubteramide A

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple oxindole alkaloids

Chemical Structure

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Source Information

Bacillus subterraneus (NA)

Kingdom Bacillati Phylum Bacillota Class Bacilli Order Caryophanales Family Bacillaceae Genus Mesobacillus Species Mesobacillus subterraneus

South China Sea

DOI: 10.1080/14786419.2018.1425852 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

0.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14N2O3

Molecular Weight:

234.2550 Da

SMILES:

CC(=O)NCC[C@]1(O)C(=O)Nc2ccccc21

InChIKey:

                        QBESIVWHFJCBKT-GFCCVEGCSA-N
                        
                    

InChI:

InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16)/t12-/m1/s1

Calculated Properties

ALogP:

0.352 lipophilicity

TPSA:

78.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004620

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple oxindole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30152

Biological Activity Data

No bioactivity data available for this compound.

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