Natural Product: ENC001503

NPs Basic Information

Download MOL File
Name
Antimycin A4
Molecular Formula C25H34N2O9
IUPAC Name*
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
SMILES
CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC
InChI
InChI=1S/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31)
InChIKey
GYANSQKXOLFAFP-UHFFFAOYSA-N
Synonyms
Antimycin A4; 27220-59-3; Antimycin A4 (7CI,9CI); 8-Butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate; [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate; EINECS 248-343-7; UNII-8X60D5011V; Butyric acid, N-ester with N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,6-dioxonan-3-yl)-3-formamidosalicylamide; 8X60D5011V; J-016700
CAS 27220-59-3
PubChem CID 3084472
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Acylaminobenzoic acid and

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 506.5 ALogp: 3.8
HBD: 3 HBA: 9
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 157.0 Aromatic Rings: 2
Heavy Atoms: 36 QED Weighted: 0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.918 MDCK Permeability: 0.00007120
Pgp-inhibitor: 0.476 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.985 Plasma Protein Binding (PPB): 76.34%
Volume Distribution (VD): 0.594 Fu: 18.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.112 CYP1A2-substrate: 0.105
CYP2C19-inhibitor: 0.281 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.539 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.145 CYP2D6-substrate: 0.229
CYP3A4-inhibitor: 0.892 CYP3A4-substrate: 0.164

ADMET: Excretion

Clearance (CL): 2.477 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.547
Drug-inuced Liver Injury (DILI): 0.916 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.046 Carcinogencity: 0.116
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.017
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001502 0.924 D07IPB 0.269
ENC001023 0.850 D00OAY 0.255
ENC000483 0.805 D0NP1J 0.252
ENC000878 0.287 D06TQZ 0.244
ENC004061 0.279 D0A0JH 0.236
ENC003353 0.253 D0HD9K 0.235
ENC003952 0.244 D09ELP 0.234
ENC000544 0.244 D0T5XN 0.230
ENC003052 0.243 D0R2KJ 0.226
ENC002794 0.242 D0Q2AT 0.226
*Note: the compound similarity was calculated by RDKIT.