Natural Product: ENC001657

NPs Basic Information

Download MOL File
Name
Methyl petroselinate
Molecular Formula C19H36O2
IUPAC Name*
methyl (Z)-octadec-6-enoate
SMILES
CCCCCCCCCCC/C=C\CCCCC(=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/h13-14H,3-12,15-18H2,1-2H3/b14-13-
InChIKey
QRTVDKVXAFJVRU-YPKPFQOOSA-N
Synonyms
Methyl petroselinate; 2777-58-4; Petroselinic acid methyl ester; Methyl cis-6-octadecenoate; Methyl (Z)-octadec-6-enoate; PETROSELINICACIDMETHYLESTER; Methyl 6(Z)-Octadecenoate; 6-Octadecenoic acid, methyl ester, (Z)-; 774W29LWKQ; 6-Octadecenoic acid, methyl ester, (6Z)-; cis-6-Octadecenoic Acid Methyl Ester; UNII-774W29LWKQ; EINECS 220-470-2; Methyl (Z)-6-octadecenoate; SCHEMBL17137615; Methyl (6Z)-6-octadecenoate #; DTXSID701315075; CAA77758; MFCD00673443; ZINC86020533; PETROSELENIC ACID METHYL ESTER; cis-6-Octadecenoic acid, methyl ester; PETROSELINIC ACID, METHYL ESTER; BS-43966; PETROSELINIC ACID METHYL ESTER [MI]; M2306; (Z)-6-OCTADECENOIC ACID METHYL ESTER; Q27266547
CAS 2777-58-4
PubChem CID 5362717
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 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
ENC001688 1.000 D0O1PH 0.703
ENC001687 0.935 D0O1TC 0.519
ENC001627 0.909 D07ILQ 0.500
ENC001435 0.900 D0OR6A 0.469
ENC001714 0.853 D0Z5SM 0.462
ENC001645 0.850 D05ATI 0.446
ENC001670 0.836 D0UE9X 0.444
ENC001678 0.833 D00FGR 0.392
ENC001699 0.800 D0H2YX 0.388
ENC001555 0.800 D00MLW 0.385
*Note: the compound similarity was calculated by RDKIT.