SCS-C006480

neoantimycin D

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

670.8 Da

Threshold ≤ 500

ALogP

3.09

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:

C35H46N2O11

Molecular Weight:

670.7560 Da

SMILES:

CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@H](O)C(Cc2ccccc2)OC(=O)C(C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)C(C)OC1=O

InChIKey:

                        DRUZJKUYZFFVDZ-VBQUFJKYSA-N
                        
                    

InChI:

InChI=1S/C35H46N2O11/c1-8-19(4)28-33(43)45-20(5)25(37-30(40)22-15-12-16-23(36)26(22)38)31(41)47-27(18(2)3)32(42)46-24(17-21-13-10-9-11-14-21)29(39)35(6,7)34(44)48-28/h9-16,18-20,24-25,27-29,38-39H,8,17,36H2,1-7H3,(H,37,40)/t19-,20?,24?,25-,27?,28-,29+/m0/s1

Calculated Properties

ALogP:

3.085 lipophilicity

TPSA:

200.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.5143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006480

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)	91.08 %	10.3390/md19110624 Marine Drugs

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