SCS-C003228

anthocidin D

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

349.5 Da

Threshold ≤ 500

ALogP

5.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H31NO4

Molecular Weight:

349.4710 Da

SMILES:

CCCCCCCCCCCOC(=O)c1cc(O)ccc1NC(C)=O

InChIKey:

                        ILGGEWANPRKDOH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H31NO4/c1-3-4-5-6-7-8-9-10-11-14-25-20(24)18-15-17(23)12-13-19(18)21-16(2)22/h12-13,15,23H,3-11,14H2,1-2H3,(H,21,22)

Calculated Properties

ALogP:

5.038 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003228

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: CMNPD30110

Biological Activity Data

No bioactivity data available for this compound.

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