Natural Product: ENC001774

NPs Basic Information

Download MOL File
Name
2-Isopropyl-3-methoxycinnamic acid
Molecular Formula C13H16O3
IUPAC Name*
(E)-3-(3-methoxy-2-propan-2-ylphenyl)prop-2-enoic acid
SMILES
CC(C)C1=C(C=CC=C1OC)/C=C/C(=O)O
InChI
InChI=1S/C13H16O3/c1-9(2)13-10(7-8-12(14)15)5-4-6-11(13)16-3/h4-9H,1-3H3,(H,14,15)/b8-7+
InChIKey
QWXXXRFASGFHKU-BQYQJAHWSA-N
Synonyms
2-ISOPROPYL-3-METHOXYCINNAMIC ACID; BSPBio_002665; SPECTRUM100756; SCHEMBL2280935; CHEMBL1451186; (E)-3-(3-methoxy-2-propan-2-ylphenyl)prop-2-enoic acid; CHEBI:166653; CCG-39842; SDCCGMLS-0066405.P001; NCGC00095455-01; NCGC00095455-02; BRD-K11813414-001-02-4; (E)-3-(2-isopropyl-3-methoxy-phenyl)prop-2-enoic acid
CAS NA
PubChem CID 5827643
ChEMBL ID CHEMBL1451186
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Hydroxycinnamic acids and
          • Direct Parent: Coumaric acids and deriva

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: 220.26 ALogp: 3.0
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.787

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.556 MDCK Permeability: 0.00002460
Pgp-inhibitor: 0 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.321 Plasma Protein Binding (PPB): 81.33%
Volume Distribution (VD): 0.301 Fu: 14.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.568 CYP1A2-substrate: 0.519
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.794
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.344
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.13

ADMET: Excretion

Clearance (CL): 9.383 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.111
Drug-inuced Liver Injury (DILI): 0.114 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.262
Skin Sensitization: 0.736 Carcinogencity: 0.734
Eye Corrosion: 0.955 Eye Irritation: 0.984
Respiratory Toxicity: 0.3
*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
ENC001101 0.473 D01ZJK 0.345
ENC001547 0.434 D0V9EN 0.345
ENC001030 0.415 D03LGG 0.316
ENC001441 0.411 D0U5CE 0.316
ENC002213 0.393 D0A3HB 0.305
ENC004091 0.390 D0E9CD 0.304
ENC002881 0.367 D09GYT 0.297
ENC000471 0.364 D0E6OC 0.294
ENC004379 0.358 D06REO 0.291
ENC000168 0.352 D01PJR 0.290
*Note: the compound similarity was calculated by RDKIT.