Natural Product: ENC000679

NPs Basic Information

Download MOL File
Name
Thymol acetate
Molecular Formula C12H16O2
IUPAC Name*
(5-methyl-2-propan-2-ylphenyl) acetate
SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)C
InChI
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChIKey
WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Synonyms
Thymol acetate; Thymyl acetate; Acetylthymol; 528-79-0; O-Acetylthymol; Thymol, acetate; (5-methyl-2-propan-2-ylphenyl) acetate; Phenol, 5-methyl-2-(1-methylethyl)-, acetate; Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate; CHEBI:9583; 6I29126I5V; NSC-406522; Acetyl thymol; UNII-6I29126I5V; EINECS 208-442-8; NSC 406522; Thymol derivative, 17; AI3-03427; THYMOL ACETATE [MI]; SCHEMBL250091; CHEMBL3343661; DTXSID40862124; BDBM248169; HMS1728G14; ZINC899536; 2-Isopropyl-5-methylphenol acetate; NSC406522; 2-Isopropyl-5-methylphenyl acetate #; (2-isopropyl-5-methyl-phenyl) acetate; 5-methyl-2-(propan-2-yl)phenyl acetate; C09909; EN300-22486452; Q27108438
CAS 528-79-0
PubChem CID 68252
ChEMBL ID CHEMBL3343661
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Aromatic monoterpenoids

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: 192.25 ALogp: 3.0
HBD: 0 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.525

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.558 MDCK Permeability: 0.00002440
Pgp-inhibitor: 0.084 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.907
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.991 Plasma Protein Binding (PPB): 89.96%
Volume Distribution (VD): 0.592 Fu: 20.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.825
CYP2C19-inhibitor: 0.774 CYP2C19-substrate: 0.85
CYP2C9-inhibitor: 0.559 CYP2C9-substrate: 0.707
CYP2D6-inhibitor: 0.236 CYP2D6-substrate: 0.68
CYP3A4-inhibitor: 0.201 CYP3A4-substrate: 0.487

ADMET: Excretion

Clearance (CL): 3.375 Half-life (T1/2): 0.51

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.629 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.313 Carcinogencity: 0.528
Eye Corrosion: 0.495 Eye Irritation: 0.974
Respiratory Toxicity: 0.222
*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
ENC000471 0.683 D06GIP 0.535
ENC000172 0.391 D05VIX 0.371
ENC000368 0.391 D0A3HB 0.340
ENC000365 0.362 D0GY5Z 0.333
ENC000199 0.362 D0L5FY 0.301
ENC001744 0.358 D01PJR 0.298
ENC000180 0.356 D0U9QU 0.293
ENC000347 0.347 D02EZM 0.290
ENC001823 0.345 D0WY5Q 0.288
ENC001821 0.345 D09GYT 0.283
*Note: the compound similarity was calculated by RDKIT.