SCS-C003163

anthocidin B

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Shikimic acids and derivatives | Simple phenolic acids

Back to List

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

Streptomyces sp. (bacterium)

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

Hainan Island

DOI: 10.3390/molecules23051032 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

363.5 Da

Threshold ≤ 500

ALogP

5.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H33NO4

Molecular Weight:

363.4980 Da

SMILES:

CCCCCCCCCCCCOC(=O)c1cc(O)ccc1NC(C)=O

InChIKey:

                        BNFBIZMKKMYKKR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-15-26-21(25)19-16-18(24)13-14-20(19)22-17(2)23/h13-14,16,24H,3-12,15H2,1-2H3,(H,22,23)

Calculated Properties

ALogP:

5.428 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003163

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30108

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds