SCS-C003077

deformylated antimycin a1a

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

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

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

Hainan Island

DOI: 10.1515/znb-2016-0145 · Zeitschrift für Naturforschung B: Journal of Chemical Sciences

Drug-likeness (Lipinski Ro5)

Molecular Weight

520.6 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40N2O8

Molecular Weight:

520.6230 Da

SMILES:

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

InChIKey:

                        UAHVBUFGWRYNSY-ZMAMPDHFSA-N
                        
                    

InChI:

InChI=1S/C27H40N2O8/c1-6-8-9-10-12-19-23(37-25(32)15(3)7-2)17(5)36-27(34)21(16(4)35-26(19)33)29-24(31)18-13-11-14-20(28)22(18)30/h11,13-17,19,21,23,30H,6-10,12,28H2,1-5H3,(H,29,31)/t15-,16+,17-,19+,21-,23-/m0/s1

Calculated Properties

ALogP:

3.494 lipophilicity

TPSA:

154.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6296 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003077

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 CMNPD: CMNPD28478

Biological Activity Data

No bioactivity data available for this compound.

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