Natural Product: ENC001688

NPs Basic Information

Download MOL File
Name
Methyl oleate
Molecular Formula C19H36O2
IUPAC Name*
methyl (Z)-octadec-9-enoate
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC
InChI
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
InChIKey
QYDYPVFESGNLHU-KHPPLWFESA-N
Synonyms
METHYL OLEATE; 112-62-9; Oleic acid methyl ester; Methyl cis-9-octadecenoate; Methyl (Z)-9-octadecenoate; Oleic acid, methyl ester; Edenor MeTiO5; Phytorob 926-67; methyl (Z)-octadec-9-enoate; methyl-cis-oleate; Exceparl M-OL; Emery, oleic acid ester; 9-Octadecenoic acid (Z)-, methyl ester; Methyl (9Z)-octadec-9-enoate; Esterol 112; Priolube 1403; Witconol 2301; (Z)-9-Octadecenoic acid, methyl ester; Emerest 2801; Unister M 182A; Emery oleic acid ester 2301; Emery 2301; Edenor Me 90/95V; Methyl oleate, tech grade; Nissan Unister M 182A; 9-Octadecenoic acid (9Z)-, methyl ester; methyloleate; (Z)-9-Octadecenoic acid methyl ester; cis-9-Octyldecenoic acid, methyl ester; Methyl 9-octadecenoate; ADJ 100; Priolube 1400; Oleic acid, methyl ester, cis-; CHEBI:27542; MFCD00009578; 39736AJ06R; NSC-406282; 139152-82-2; 9-Octadecenoic acid (9Z)-, methyl ester, sulfurized, copper-treated; Methyl 9-(Z)-octadecenoate; 61788-34-9; CCRIS 675; HSDB 5572; EINECS 203-992-5; NSC 406282; cis-Methyl oleic acid ester; methyl oleoate; methyl oleat; AI3-00651; UNII-39736AJ06R; Oleic acid, cis-; EINECS 262-969-8; Kemester 205; Methyl oleate, 99%; Oleic acid-methyl ester; Methyl (Z)-9-oleate; DUB OM HTO; AEC METHYL OLEATE; Methyl Z-9-octadecenoate; DSSTox_CID_5811; AGNIQUE ME 181U; Methyl Oleate, 99per cent; DSSTox_RID_77931; (Z)-9-Methyl octadecenoate; DSSTox_GSID_25811; Kemester 213 (Salt/Mix); SCHEMBL37371; Emery 2219 (Salt/Mix); METHYL OLEATE [HSDB]; METHYL OLEATE [INCI]; Emerest 2301 (Salt/Mix); Methyl 9-octadecenoate, cis-; WLN: 9U8VO1-C; CHEMBL465725; METHYL OLEATE [USP-RS]; DTXSID5025811; Methyl (9Z)-9-octadecenoate #; Methyl oleate, analytical standard; HY-N2598; Tox21_200225; 9-Octadecenoic acid (Z)-, methyl ester, sulfurized, copper-treated; cis-9-octadecenoic acid methyl ester; LMFA07010965; NSC406282; s5762; ZINC38141473; Methyl oleate, technical grade, 70%; cis-9-Octadecenoic acid, methyl ester; OLEIC ACID METHYL ESTER (CIS); 9-octadecenoic acid, methyl ester (Z); NCGC00164359-01; NCGC00164359-02; NCGC00257779-01; Octadecenoic acid methyl ester, 9-(Z)-; AC-33784; CAS-112-62-9; CS-0022975; O0055; C03425; E75868; EN300-7407582; W-108642; Q27103186; 1B317D43-CBCA-4348-B5B9-4687B6A3C698; Methyl oleate, United States Pharmacopeia (USP) Reference Standard; Methyl Oleate, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 112-62-9
PubChem CID 5364509
ChEMBL ID CHEMBL465725
*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 methyl 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: 296.5 ALogp: 7.6
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.824 MDCK Permeability: 0.00002540
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.461 Plasma Protein Binding (PPB): 98.07%
Volume Distribution (VD): 2.937 Fu: 1.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.436 CYP1A2-substrate: 0.245
CYP2C19-inhibitor: 0.42 CYP2C19-substrate: 0.102
CYP2C9-inhibitor: 0.258 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.427 CYP2D6-substrate: 0.314
CYP3A4-inhibitor: 0.609 CYP3A4-substrate: 0.084

ADMET: Excretion

Clearance (CL): 4.635 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.324 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.058 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.962 Carcinogencity: 0.085
Eye Corrosion: 0.815 Eye Irritation: 0.881
Respiratory Toxicity: 0.905
*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
ENC000572 1.000 D0O1PH 0.703
ENC001682 1.000 D0O1TC 0.519
ENC001680 1.000 D07ILQ 0.500
ENC001540 1.000 D0OR6A 0.469
ENC001657 1.000 D0Z5SM 0.462
ENC001687 0.935 D05ATI 0.446
ENC001627 0.909 D0UE9X 0.444
ENC002275 0.909 D00FGR 0.392
ENC001435 0.900 D0H2YX 0.388
ENC001711 0.853 D00MLW 0.385
*Note: the compound similarity was calculated by RDKIT.