Natural Product: ENC000712

NPs Basic Information

Download MOL File
Name
3,4-Dimethoxybenzamide
Molecular Formula C9H11NO3
IUPAC Name*
3,4-dimethoxybenzamide
SMILES
COC1=C(C=C(C=C1)C(=O)N)OC
InChI
InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11)
InChIKey
XNDZRGTVUVVHQT-UHFFFAOYSA-N
Synonyms
3,4-Dimethoxybenzamide; 1521-41-1; Veratramide; Benzamide, 3,4-dimethoxy-; Veratrimidic acid; 3,4-Dimethoxy-benzamide; SEW9F1FKI8; MFCD00017128; NSC-370837; Veratramide; Veratrimidic acid; 3,4-Dimethoxybenzamide; NSC 370837; EINECS 216-190-5; NSC 370837; BRN 2646714; NSC370837; UNII-SEW9F1FKI8; Oprea1_176663; Oprea1_802187; 3-10-00-01427 (Beilstein Handbook Reference); SCHEMBL335681; CHEMBL505584; DTXSID1074549; ZINC298681; AMY28152; HY-N1777; AKOS000593686; SR-4191; AS-57779; SY275554; CS-0017631; FT-0656647; A809265; J-511211; Z33546772
CAS 1521-41-1
PubChem CID 73705
ChEMBL ID CHEMBL505584
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Methoxybenzenes
          • Direct Parent: Dimethoxybenzenes

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: 181.19 ALogp: 1.0
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 61.6 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.762

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.714 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.001 Pgp-substrate: 0.405
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.353

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 60.13%
Volume Distribution (VD): 1.034 Fu: 44.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.678 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.062 CYP2C19-substrate: 0.4
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.665
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.729
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 7.909 Half-life (T1/2): 0.638

ADMET: Toxicity

hERG Blockers: 0.142 Human Hepatotoxicity (H-HT): 0.155
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.084 Carcinogencity: 0.276
Eye Corrosion: 0.006 Eye Irritation: 0.824
Respiratory Toxicity: 0.023
*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
ENC000478 0.750 D02XJY 0.400
ENC000499 0.698 D09GYT 0.389
ENC001055 0.634 D0E6OC 0.360
ENC001056 0.634 D0E9CD 0.354
ENC000501 0.585 D0FN7J 0.344
ENC001363 0.560 D0L0ZF 0.341
ENC001461 0.511 D0VU8Q 0.326
ENC004830 0.469 D06GCK 0.316
ENC000367 0.469 D0Q9ON 0.316
ENC000296 0.457 D06FPQ 0.303
*Note: the compound similarity was calculated by RDKIT.