Natural Product: ENC001376

NPs Basic Information

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Name
Oxirane-2-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester
Molecular Formula C13H16O6
IUPAC Name*
methyl 3-(3,4,5-trimethoxyphenyl)oxirane-2-carboxylate
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(O2)C(=O)OC
InChI
InChI=1S/C13H16O6/c1-15-8-5-7(6-9(16-2)11(8)17-3)10-12(19-10)13(14)18-4/h5-6,10,12H,1-4H3
InChIKey
UAIRDODKPSQSRT-UHFFFAOYSA-N
Synonyms
Oxirane-2-carboxylic acid,3-[3,4,5-trimethoxyphenyl]-, methyl ester; 3-(3,4,5-Trimethoxyphenyl)glycidic acid methyl ester; Methyl 3-(3,4,5-trimethoxyphenyl)-2-oxiranecarboxylate; Methyl 3-(3,4,5-trimethoxyphenyl)-2-oxiranecarboxylate #; Oxirane-2-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester
CAS NA
PubChem CID 602508
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: Anisoles
          • Direct Parent: Anisoles

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 268.26 ALogp: 1.3
HBD: 0 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.5 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.682 MDCK Permeability: 0.00004370
Pgp-inhibitor: 0.593 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.229

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.988 Plasma Protein Binding (PPB): 35.81%
Volume Distribution (VD): 0.615 Fu: 34.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.063 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.1 CYP2C19-substrate: 0.913
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.496
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.818
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.684

ADMET: Excretion

Clearance (CL): 7.4 Half-life (T1/2): 0.659

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.354
Drug-inuced Liver Injury (DILI): 0.44 AMES Toxicity: 0.208
Rat Oral Acute Toxicity: 0.154 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.196 Carcinogencity: 0.052
Eye Corrosion: 0.004 Eye Irritation: 0.052
Respiratory Toxicity: 0.116
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.