Natural Product: ENC001930

NPs Basic Information

Download MOL File
Name
Glyceryl palmitoleate
Molecular Formula C19H36O4
IUPAC Name*
2,3-dihydroxypropyl (Z)-hexadec-9-enoate
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-
InChIKey
KVYUBFKSKZWZSV-FPLPWBNLSA-N
Synonyms
1-Monopalmitolein; Monopalmitolein; glyceryl palmitoleate; 37515-61-0; 2,3-dihydroxypropyl (Z)-hexadec-9-enoate; 1-Monopalmitoleoyl-rac-glycerol; MG(16:1); Glyceryl 9-hexadecenoate; 1-Palmitoleylglycerol; 1-palmitoleoylglycerol; Monopalmitolein (9c); 1-Mono(cis-9-hexadecenoyl)-rac-glycerol; glyceryl mono-palmitoleate; MG(16:1(9Z)/0:0/0:0); SCHEMBL1932536; 1-[(9Z)-hexadecenoyl]glycerol; CHEMBL2075038; CHEBI:133596; DTXSID601316256; MAG 16:1; 1-Monopalmitoleoyl-rac-glycerol, >=99%; MG(16:1(9Z)); 2,3-dihydroxypropyl (9Z)-hexadec-9-enoate; CS-0135941; MG(16:1/0:0/0:0)
CAS 37515-61-0
PubChem CID 9883914
ChEMBL ID CHEMBL2075038
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Glycerolipids
        • Subclass: Monoradylglycerols
          • Direct Parent: 1-monoacylglycerols

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: 328.5 ALogp: 5.4
HBD: 2 HBA: 4
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 66.8 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.244

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.889 MDCK Permeability: 0.00004320
Pgp-inhibitor: 0.038 Pgp-substrate: 0.097
Human Intestinal Absorption (HIA): 0.088 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.451 Plasma Protein Binding (PPB): 96.62%
Volume Distribution (VD): 0.743 Fu: 1.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.436 CYP1A2-substrate: 0.201
CYP2C19-inhibitor: 0.27 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.361 CYP2C9-substrate: 0.88
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.15
CYP3A4-inhibitor: 0.619 CYP3A4-substrate: 0.099

ADMET: Excretion

Clearance (CL): 8.176 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.239 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.016 AMES Toxicity: 0.12
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.943 Carcinogencity: 0.158
Eye Corrosion: 0.004 Eye Irritation: 0.054
Respiratory Toxicity: 0.227
*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
ENC001700 0.915 D0O1PH 0.638
ENC001670 0.707 D0O1TC 0.506
ENC001679 0.707 D0OR6A 0.446
ENC001628 0.700 D07ILQ 0.437
ENC001435 0.700 D0UE9X 0.435
ENC001643 0.696 D00MLW 0.406
ENC001688 0.689 D0H2YX 0.396
ENC001680 0.689 D09SRR 0.373
ENC001657 0.689 D0Z5SM 0.368
ENC000572 0.689 D05ATI 0.366
*Note: the compound similarity was calculated by RDKIT.