SCS-C002285

Antimycin A3a

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

Chemical Structure

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Download: SDF SMILES

Source Information

N/A

South China Sea

Master's thesis, Jinan University.

Drug-likeness (Lipinski Ro5)

Molecular Weight

520.6 Da

Threshold ≤ 500

ALogP

2.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H36N2O9

Molecular Weight:

520.6000 Da

SMILES:

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

InChIKey:

                        RJSDTWRLWCTTTR-AJFXPNBASA-N
                        
                    

InChI:

InChI=1S/C26H36N2O9/c1-6-8-10-18-22(37-24(32)14(3)7-2)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t14-,15+,16-,18+,20-,22-/m0/s1

Calculated Properties

ALogP:

2.700 lipophilicity

TPSA:

157.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5769 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002285

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
Antifungal	—	Candida albicans	Antifungal	—

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