NPs Basic Information

Name
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Molecular Formula C35H62O3
IUPAC Name*
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
InChIKey
SSDSCDGVMJFTEQ-UHFFFAOYSA-N
Synonyms
2082-79-3; Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; Irganox 1076; Tominokusu SS; Naugard 76; octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; Antioxidant 1076; Ralox 530; Sumilizer BP 76; Ultranox 276; stearyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; Irganox 1906; Irganox 1976; Irganox L 107; Irganox I 1076; ADK Stab AO 50; Anox PP 18; Mark AO 50; Octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate; AO 4; Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester; Stearyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate; IR 1076; Octadecyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate; E 376; U 276; I 1076; Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate; Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, octadecyl ester; V88J661G2P; Octadecyl 3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate; octadecyl di-t-butyl-4-hydroxyhydrocinnamate; 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid octadecyl ester; Dibutylhydroxyphenylpropionic acid stearyl ester; Octadecyl 3,5-di-t-butyl-4-hydroxyhydrocinnamate; Octadecyl 3,5-bis(tert-butyl)-4-hydroxyhydrocinnamate; HSDB 5865; EINECS 218-216-0; Lowinox PO35; TINOGARD TS; octadecyl3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; PLASTIC ADDITIVE 4; SELOSOL F 773; IRGANOX-1076; SCHEMBL18856; SONGNOX 1076; Irganox 1076, 98%; BIDD:ER0412; UNII-V88J661G2P; DTXSID8027456; SSDSCDGVMJFTEQ-UHFFFAOYSA-; Stearyl beta-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; Octadecyl-3-(3,5-di-tert.butyl-4-hydroxyphenyl)-propionate; Hydrocinnamic acid, 3,5-di-t-butyl-4-hydroxy-, octadecyl ester; n-octadecyl (3-[3,5-di-tert-butyl-4-hydroxyphenyl]propionate); MFCD00017498; PLASTIC ADDITIVE 4 [USP-RS]; Stearyl 3-(4-hydroxy-3,5-di-tert-butyl-4-hydroxyphenyl)propionate; ZINC95803334; AKOS015890027; Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-,octadecyl ester; AC-15275; AS-12172; CS-0152197; D1644; FT-0655079; Irganox 1076 100 microg/mL in Acetonitrile; D70534; EC 218-216-0; A814953; octadecyl 3,5-di-t-butyl-4-hydroxy-hydrocinnamate; octadecyl-3,5-di-t-butyl-4-hydroxyhydrocinnamate; Octadecyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate; W-107592; 2,6-di-tert-butyl-4-(octadecanoxycarbonylethyl)phenol; n-octadecyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate; octadecyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate; Q27291662; stearyl 3-(4-hydroxy-3,5-di-t-butylphenyl)propionate; octadecyl 3-(3,5-di-t-butyl-4-hydroxyphenyl)propionate; STEARYL 3,5-DI-TERT-BUTYL-4-HYDROXHYDROCINNAMATE; 2,6-Di-tert-butyl-4-[(2-octadecyloxycarbonyl)ethyl]phenol; OCTADECYL 3,5-DI-TERT-BUTYL-4-OXYPHENYLPROPIONATE; Octadecyl 3-(3,5-di-t-butyl-4-hydroxyphenyl) propionate; Octadecyl 3-(3,5-di-tertbutyl-4-hydroxyphenyl)-propionate; Octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate #; OCTADECYL DI-T-BUTYL-4-HYDROXYHYDROCINNAMATE [INCI]; Octadecyl-3(3',5'-di-t-butyl-4'-hydroxyphenyl)propionate; octadecyl-3-(3,5-di-t-butyl-4-hydroxyphenyl)-propionate; n-octadecyl beta-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; n-octadecyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; octadecyl-3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate; Stearyl .beta.-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic Acid Stearyl Ester; n-octadecyl-3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate; Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate, 99%; Plastic additive 11, European Pharmacopoeia (EP) Reference Standard; 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLPROPIONIC ACID OCTADECYL ESTER; 3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid stearyl ester; 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENOL)PROPIONIC ACID OCTADECYL ESTER; 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONIC ACID OCTADECYL ESTER; 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic Acid Stearyl Ester, 99%; beta-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid octadecyl ester; OCTADECYL .BETA.-(4'-HYDROXY-3',5'-DI-TERT-BUTYLPHENYL)PROPIONATE; OCTADECYL .BETA.-(4-HYDROXY-3,5-DI-TERT-BUTYLPHENYL)PROPIONATE; Plastic additive 4, United States Pharmacopeia (USP) Reference Standard; STEARYL 3-(4-HYDROXY-3,5-DI-TERT-BUTYL-4- HYDROXYPHENYL)PROPIONATE; HYDROCINNAMIC ACID, 3,5-DI-T-BUTYL-4-HYDROXY-, OCTADECYL ESTER [HSDB]; OCTADECYL 3-(3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYBENZENE)PROPIONATE
CAS 2082-79-3
PubChem CID 16386
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 530.9 ALogp: 13.8
HBD: 1 HBA: 3
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 38 QED Weighted: 0.11

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.738 MDCK Permeability: 0.00000353
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.091 Plasma Protein Binding (PPB): 100.27%
Volume Distribution (VD): 5.235 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.175
CYP2C19-inhibitor: 0.247 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.058 CYP2C9-substrate: 0.959
CYP2D6-inhibitor: 0.522 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.27 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 3.999 Half-life (T1/2): 0.042

ADMET: Toxicity

hERG Blockers: 0.145 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.147 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.156
Skin Sensitization: 0.965 Carcinogencity: 0.012
Eye Corrosion: 0.098 Eye Irritation: 0.923
Respiratory Toxicity: 0.611
*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
ENC000765 0.565 D00AOJ 0.445
ENC001243 0.555 D00FGR 0.417
ENC001218 0.541 D07ILQ 0.410
ENC001782 0.530 D00STJ 0.386
ENC000258 0.514 D0Z5SM 0.359
ENC000497 0.514 D0O1PH 0.326
ENC000474 0.513 D0P1RL 0.313
ENC001163 0.509 D05ATI 0.310
ENC002300 0.508 D0T9TJ 0.310
ENC000357 0.500 D00MLW 0.303
*Note: the compound similarity was calculated by RDKIT.