Natural Product: ENC002247

NPs Basic Information

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Name
2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester
Molecular Formula C24H23N3O7
IUPAC Name*
methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)NC(=O)C2=CC=CC=C2NC(=O)C3=CN=CC=C3)OC)OC
InChI
InChI=1S/C24H23N3O7/c1-31-18-12-16(24(30)34-4)19(21(33-3)20(18)32-2)27-23(29)15-9-5-6-10-17(15)26-22(28)14-8-7-11-25-13-14/h5-13H,1-4H3,(H,26,28)(H,27,29)
InChIKey
DXZREYMSIRCHNS-UHFFFAOYSA-N
Synonyms
81469-77-4; 2-[[2-[(3-Pyridinylcarbonyl)amino]benzoyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester; methyl 3,4,5-trimethoxy-2-[[2-(pyridine-3-carbonylamino)benzoyl]amino]benzoate; Methyl 3,4,5-trimethoxy-2-(2-(nicotinamido)benzamido)benzoate; 3,4,5-trimethoxy-2-[[2-[(3-pyridinylcarbonyl)amino]benzoyl]amino]-benzoic acid, methyl ester; Preterremide C; HY-N10261; CS-0371834
CAS NA
PubChem CID 12961683
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Anilides
          • Direct Parent: Benzanilides

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: 465.5 ALogp: 3.4
HBD: 2 HBA: 8
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 125.0 Aromatic Rings: 3
Heavy Atoms: 34 QED Weighted: 0.476

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.798 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0.981 Pgp-substrate: 0.276
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.113

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.507 Plasma Protein Binding (PPB): 73.03%
Volume Distribution (VD): 0.874 Fu: 18.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.353 CYP1A2-substrate: 0.925
CYP2C19-inhibitor: 0.42 CYP2C19-substrate: 0.553
CYP2C9-inhibitor: 0.842 CYP2C9-substrate: 0.78
CYP2D6-inhibitor: 0.112 CYP2D6-substrate: 0.384
CYP3A4-inhibitor: 0.901 CYP3A4-substrate: 0.333

ADMET: Excretion

Clearance (CL): 4.536 Half-life (T1/2): 0.748

ADMET: Toxicity

hERG Blockers: 0.484 Human Hepatotoxicity (H-HT): 0.189
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.057
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.08
Skin Sensitization: 0.067 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.022
*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
ENC005037 0.361 D0E6OC 0.361
ENC005977 0.347 D0J0BU 0.353
ENC003306 0.346 D09DHY 0.326
ENC002043 0.346 D08GJO 0.314
ENC003548 0.342 D0A8FB 0.311
ENC001511 0.336 D02LZB 0.308
ENC003618 0.331 D0J1MI 0.306
ENC002381 0.331 D09HDR 0.305
ENC006015 0.331 D0S5RZ 0.300
ENC001805 0.330 D0NJ3V 0.297
*Note: the compound similarity was calculated by RDKIT.