SCS-C006481

neoantimycin E

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

Chemical Structure

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Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

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

South China Sea · 1 m

DOI: 10.3390/md19110624 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

656.7 Da

Threshold ≤ 500

ALogP

2.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C34H44N2O11

Molecular Weight:

656.7290 Da

SMILES:

CC(C)C1OC(=O)C(NC(=O)c2cccc(N)c2O)[C@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)[C@H](O)C(Cc2ccccc2)OC1=O

InChIKey:

                        CLRPGFXEJVHUEC-VMDFKAIESA-N
                        
                    

InChI:

InChI=1S/C34H44N2O11/c1-17(2)26-32(42)45-23(16-20-12-9-8-10-13-20)28(38)34(6,7)33(43)47-27(18(3)4)31(41)44-19(5)24(30(40)46-26)36-29(39)21-14-11-15-22(35)25(21)37/h8-15,17-19,23-24,26-28,37-38H,16,35H2,1-7H3,(H,36,39)/t19-,23?,24?,26?,27-,28+/m0/s1

Calculated Properties

ALogP:

2.695 lipophilicity

TPSA:

200.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006481

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
Antitumor	inhibition rate	MCF7 human breast cancer cells (50 μM concentration)	90.53 %	10.3390/md19110624 Marine Drugs

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