Natural Product: ENC002242

NPs Basic Information

Download MOL File
Name
Methyl 2-(4-(hydroxymethyl)phenyl)acetate
Molecular Formula C10H12O3
IUPAC Name*
methyl 2-[4-(hydroxymethyl)phenyl]acetate
SMILES
COC(=O)CC1=CC=C(C=C1)CO
InChI
InChI=1S/C10H12O3/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5,11H,6-7H2,1H3
InChIKey
LLDQUDYCTIKKFV-UHFFFAOYSA-N
Synonyms
methyl 2-(4-(hydroxymethyl)phenyl)acetate; 155380-11-3; METHYL 2-[4-(HYDROXYMETHYL)PHENYL]ACETATE; Benzeneacetic acid, 4-(hydroxymethyl)-, methyl ester; SCHEMBL112297; DTXSID80503105; methyl p-hydroxymethylphenylacetate; MFCD08061910; ZINC39249059; AKOS006287393; methyl [4-(hydroxymethyl)phenyl]acetate; methyl2-(4-(hydroxymethyl)phenyl)acetate; CS-0187457; FT-0774848; E77966; (4-hydroxymethyl-phenyl)-acetic acid methyl ester; A907332
CAS 155380-11-3
PubChem CID 12575321
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

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: 180.2 ALogp: 0.9
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.713

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.345 MDCK Permeability: 0.00005260
Pgp-inhibitor: 0.001 Pgp-substrate: 0.056
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.282

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.689 Plasma Protein Binding (PPB): 34.73%
Volume Distribution (VD): 0.672 Fu: 64.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.458 CYP1A2-substrate: 0.358
CYP2C19-inhibitor: 0.531 CYP2C19-substrate: 0.646
CYP2C9-inhibitor: 0.113 CYP2C9-substrate: 0.281
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.532
CYP3A4-inhibitor: 0.041 CYP3A4-substrate: 0.507

ADMET: Excretion

Clearance (CL): 9.21 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.155
Drug-inuced Liver Injury (DILI): 0.836 AMES Toxicity: 0.059
Rat Oral Acute Toxicity: 0.047 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.279 Carcinogencity: 0.225
Eye Corrosion: 0.005 Eye Irritation: 0.708
Respiratory Toxicity: 0.028
*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
ENC004860 0.683 D02HXS 0.397
ENC000223 0.524 D02AQY 0.396
ENC000208 0.489 D03XTC 0.362
ENC002095 0.479 D01UXC 0.354
ENC001338 0.440 D0B3QM 0.352
ENC000774 0.435 D01CRB 0.340
ENC000006 0.435 D0R1QE 0.333
ENC000222 0.422 D0Y7EM 0.323
ENC001422 0.412 D0W1RY 0.314
ENC002602 0.409 D05CKR 0.313
*Note: the compound similarity was calculated by RDKIT.