Natural Product: ENC000247

NPs Basic Information

Download MOL File
Name
Isopropyl Myristate
Molecular Formula C17H34O2
IUPAC Name*
propan-2-yl tetradecanoate
SMILES
CCCCCCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
InChIKey
AXISYYRBXTVTFY-UHFFFAOYSA-N
Synonyms
ISOPROPYL MYRISTATE; 110-27-0; Isopropyl tetradecanoate; Tetradecanoic acid, 1-methylethyl ester; Estergel; Bisomel; Isomyst; Promyr; Deltyl Extra; propan-2-yl tetradecanoate; Kesscomir; Tegester; Wickenol 101; Sinnoester MIP; Crodamol IPM; Plymoutm IPM; Stepan D-50; Starfol IPM; Unimate IPM; Kessco IPM; Emcol-IM; Myristic acid isopropyl ester; Emerest 2314; 1-Methylethyl tetradecanoate; JA-FA IPM; FEMA No. 3556; Kessco isopropyl myristate; Crodamol I.P.M.; Tetradecanoic acid, isopropyl; Myristic acid, isopropyl ester; Isopropyl myristate [USAN]; Tetradecanoic acid, isopropyl ester; HSDB 626; NSC 406280; 1-Tridecanecarboxylic acid, isopropyl ester; Isopropyl tetradecanoic acid; Estergel (TN); methylethyl tetradecanoate; 0RE8K4LNJS; iso-Propyl N-tetradecanoate; NSC-406280; CHEBI:90027; Tetradecanoic acid methyethyl ester; 1405-98-7; NCGC00164071-01; Deltylextra; WE(2:0(1Me)/14:0); DSSTox_CID_6838; Isopropyl myristate, 98%; DSSTox_RID_78224; DSSTox_GSID_26838; Caswell No. 511E; CAS-110-27-0; EINECS 203-751-4; UNII-0RE8K4LNJS; MFCD00008982; EPA Pesticide Chemical Code 000207; BRN 1781127; Tegosoft M; Isopropyl myristate [USAN:NF]; Liponate IPM; Crodamol 1PM; isopropyl-myristate; Lexol IPM; Isopropyltetradecanoate; myristic acid isopropyl; Radia 7190; Isopropyl myristate (NF); EC 203-751-4; SCHEMBL2442; Myristic acid-isopropyl ester; Isopropyl myristate, >=98%; CHEMBL207602; IPM 90; DTXSID0026838; ISOPROPYL MYRISTATE [II]; ISOPROPYL MYRISTATE [MI]; WLN: 13VOY1&1; FEMA 3556; tetradecanoic acid isopropyl ester; ISOPROPYL MYRISTATE [FHFI]; ISOPROPYL MYRISTATE [HSDB]; ISOPROPYL MYRISTATE [INCI]; ISOPROPYL MYRISTATE [VANDF]; ISOPROPYL MYRISTATE [MART.]; ZINC8214588; Isopropyl myristate, >=90% (GC); Tox21_112080; Tox21_202065; Tox21_303171; ISOPROPYL MYRISTATE [USP-RS]; ISOPROPYL MYRISTATE [WHO-DD]; LMFA07010677; NSC406280; s2428; AKOS015902296; Tox21_112080_1; DB13966; NCGC00164071-02; NCGC00164071-03; NCGC00256937-01; NCGC00259614-01; ISOPROPYL MYRISTATE [EP MONOGRAPH]; LS-14615; DB-040910; HY-124190; CS-0085813; FT-0629053; M0481; MYRISTIC ACID, ISOPROPYL ALCOHOL ESTER; D02296; F71211; TETRADECONOIC ACID, 1-METHYLETHYL ESTER; EN300-25299830; Q416222; SR-01000944751; Isopropyl myristate, Vetec(TM) reagent grade, 98%; Q-201418; SR-01000944751-1; Isopropyl myristate, United States Pharmacopeia (USP) Reference Standard; TETRADECANOIC ACID,ISOPROPYL ESTER (MYRISTATE,ISOPROPYL ESTER); Isopropyl myristate, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 110-27-0
PubChem CID 8042
ChEMBL ID CHEMBL207602
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid 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: 270.5 ALogp: 7.2
HBD: 0 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.312

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.655 MDCK Permeability: 0.00001800
Pgp-inhibitor: 0.077 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.901
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.258 Plasma Protein Binding (PPB): 97.35%
Volume Distribution (VD): 1.709 Fu: 2.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.42 CYP1A2-substrate: 0.191
CYP2C19-inhibitor: 0.449 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.282 CYP2C9-substrate: 0.951
CYP2D6-inhibitor: 0.045 CYP2D6-substrate: 0.012
CYP3A4-inhibitor: 0.24 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 5.603 Half-life (T1/2): 0.337

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.337 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.948 Carcinogencity: 0.084
Eye Corrosion: 0.979 Eye Irritation: 0.971
Respiratory Toxicity: 0.81
*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
ENC000316 0.898 D07ILQ 0.548
ENC000604 0.772 D0Z5SM 0.529
ENC000560 0.733 D05ATI 0.515
ENC000642 0.719 D0O1PH 0.469
ENC000495 0.719 D0H2YX 0.447
ENC000548 0.710 D00MLW 0.442
ENC000271 0.698 D00FGR 0.438
ENC000378 0.690 D00AOJ 0.412
ENC001142 0.677 D0T9TJ 0.411
ENC001160 0.677 D0P1RL 0.409
*Note: the compound similarity was calculated by RDKIT.