SCS-C003227

anthocidin A

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

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Chemical Structure

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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

5.28

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:

CC(=O)Nc1ccc(O)cc1C(=O)OCCCCCCCCCC(C)C

InChIKey:

                        ILSKFXCVCWVUQZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H33NO4/c1-16(2)11-9-7-5-4-6-8-10-14-26-21(25)19-15-18(24)12-13-20(19)22-17(3)23/h12-13,15-16,24H,4-11,14H2,1-3H3,(H,22,23)

Calculated Properties

ALogP:

5.284 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-C003227

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: CMNPD30107

Biological Activity Data

No bioactivity data available for this compound.

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