SCS-C002278

kitamycin A

Pathway: Amino acids and Peptides | Polyketides Superclass: Macrolides Class: Antimycins

Chemical Structure

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Source Information

Streptomyces sp. SCSIO 1635 (bacterium)

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

South China Sea · -65m · E113°44.320' N21°14.773'

Natural Product Research and Development, 2011.

Drug-likeness (Lipinski Ro5)

Molecular Weight

464.5 Da

Threshold ≤ 500

ALogP

1.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32N2O8

Molecular Weight:

464.5000 Da

SMILES:

CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1O

InChIKey:

                        GTUQGSSCDLWNEE-KZYWPTACSA-N
                        
                    

InChI:

InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1

Calculated Properties

ALogP:

1.883 lipophilicity

TPSA:

151.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5652 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002278

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Antimycins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Plant / Agricultural	—	—	— Structured numeric value is not available in this record; see the primary reference.	—

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