Natural Product: ENC000658

NPs Basic Information

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Name
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Molecular Formula C18H28O3
IUPAC Name*
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC
InChI
InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
InChIKey
PXMJCECEFTYEKE-UHFFFAOYSA-N
Synonyms
6386-38-5; Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester; methyl di-t-butyl hydroxyhydrocinnamate; Methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate; Methyl 3,5-bis(tert-butyl)-4-hydroxyhydrocinnamate; 35RWF1ITXJ; Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester; Methyl 3-[3,5-di(tert-butyl)-4-hydroxyphenyl]-propanoate; 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester; MFCD00210461; methyl 3-[3,5-di(tert-butyl)-4-hydroxyphenyl]propanoate; Methyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate; methyl 3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate; Metilox; EINECS 228-985-4; UNII-35RWF1ITXJ; FENOZAN 1; EC 228-985-4; RALOX 35; PHENOSAN METHYL ESTER; Oprea1_220662; SCHEMBL490767; DTXSID7027623; CHEBI:183289; ZINC153450; BBL010671; STK801682; AKOS005071308; CS-W018869; DB-000294; FT-0614440; M1810; EN300-6477101; 386M385; 9R-0039; A834565; METHYL 3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMATE; W-104870; methyl (3,5-di-tert-butyl-4-hydroxyphenyl)propionate; methyl 3-(3,5-di-t-butyl-4-hydroxyphenyl)-propionate; methyl 3-(3,5-di-t-butyl-4-hydroxyphenyl)propionate; methyl 3-[3,5-di(t-butyl)-4-hydroxyphenyl]propionate; METHYL DI-T-BUTYL HYDROXYHYDROCINNAMATE [INCI]; Q27256486; Z16642804; methyl 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoate; methyl3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; 3-(3,5-Di-t-butyl-4-hydroxyphenyl) propionic methyl ester; methyl 3-(3',5'-di-t-butyl-4'-hydroxyphenyl)propionate; Methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate #; 3,5-Di-tert-butyl-4-hydroxybenzenepropionic acid methyl ester; 3,5-di-tert-butyl-4-hydroxyhydrocinnamic acid, methyl ester; methyl beta-(3,5-di-tert.-butyl-4-hydroxyphenyl)-propionate; 3-(3,5-di-t-butyl-4-hydroxyphenyl)-propionic acid methyl ester; 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionic acid methyl ester; 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid methyl ester; beta-(3,5-di-tert-butyl-4-hydroxyphenyl)propionic acid methyl ester; beta-(3,5-di-tert-butyl4-hydroxyphenyl)propionic acid methyl ester; METHYL .BETA.-(4-HYDROXY-3,5-DI-TERT-BUTYLPHENYL)PROPANOATE; METHYL .BETA.-(4-HYDROXY-3,5-DI-TERT-BUTYLPHENYL)PROPIONATE; METHYL .BETA.-3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLPROPIONATE; METHYL 3,5-DI-TERT-BUTYL-4-HYDROXY-.BETA.-PHENYLPROPIONATE; BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-BENZENEPROPANOIC ACID, METHYL ESTER, 3,5-
CAS 6386-38-5
PubChem CID 62603
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 292.4 ALogp: 5.0
HBD: 1 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.822

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.175 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.975 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.232 20% Bioavailability (F20%): 0.995
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.753 Plasma Protein Binding (PPB): 98.00%
Volume Distribution (VD): 2.241 Fu: 3.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.837 CYP1A2-substrate: 0.833
CYP2C19-inhibitor: 0.704 CYP2C19-substrate: 0.798
CYP2C9-inhibitor: 0.621 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.806 CYP2D6-substrate: 0.651
CYP3A4-inhibitor: 0.685 CYP3A4-substrate: 0.692

ADMET: Excretion

Clearance (CL): 7.329 Half-life (T1/2): 0.633

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.124
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.104 Maximum Recommended Daily Dose: 0.313
Skin Sensitization: 0.676 Carcinogencity: 0.036
Eye Corrosion: 0.043 Eye Irritation: 0.52
Respiratory Toxicity: 0.483
*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
ENC000610 0.593 D0W7WC 0.333
ENC000725 0.567 D0H2DQ 0.324
ENC000708 0.565 D01JFT 0.293
ENC000346 0.492 D09EBS 0.280
ENC000079 0.469 D03XTC 0.273
ENC000611 0.460 D05CKR 0.259
ENC000504 0.459 D00NJL 0.255
ENC001398 0.456 D07XYV 0.245
ENC001382 0.447 D05VIX 0.244
ENC000294 0.417 D0Y6KO 0.235
*Note: the compound similarity was calculated by RDKIT.