Natural Product: ENC001720

NPs Basic Information

Download MOL File
Name
Methyl nerate
Molecular Formula C11H18O2
IUPAC Name*
methyl (2Z)-3,7-dimethylocta-2,6-dienoate
SMILES
CC(=CCC/C(=C\C(=O)OC)/C)C
InChI
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-
InChIKey
ACOBBFVLNKYODD-NTMALXAHSA-N
Synonyms
Methyl nerate; 1862-61-9; cis-Geranic Acid methyl ester; Z-Methyl geranate; Methyl (Z)-3,7-dimethylocta-2,6-dienoate; Methyl nerolate; methyl (2Z)-3,7-dimethylocta-2,6-dienoate; 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (2Z)-; VBZ4J48WZZ; 2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester, (Z)-; cis-2,6-Octadienoic acid, 3,7-dimethyl-, methyl ester; Geranic acid methyl ester; UNII-VBZ4J48WZZ; Methyl 3,7-dimethyl-2,6-octadienoate; Nerolic acid methyl; EINECS 217-466-8; SCHEMBL17629195; (Z)-Geranic acid, methyl ester; DTXSID90883763; ZINC33841617; Methyl(Z)-3,7-dimethylocta-2,6-dienoate; Methyl (2Z)-3,7-dimethyl-2,6-octadienoate #; J-003908; Q27291753
CAS 1862-61-9
PubChem CID 5365912
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Acyclic monoterpenoids

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: 182.26 ALogp: 3.4
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.377

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.4 MDCK Permeability: 0.00002500
Pgp-inhibitor: 0.633 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.269
30% Bioavailability (F30%): 0.143

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.971 Plasma Protein Binding (PPB): 90.99%
Volume Distribution (VD): 2.856 Fu: 13.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.926 CYP1A2-substrate: 0.727
CYP2C19-inhibitor: 0.88 CYP2C19-substrate: 0.864
CYP2C9-inhibitor: 0.716 CYP2C9-substrate: 0.74
CYP2D6-inhibitor: 0.119 CYP2D6-substrate: 0.245
CYP3A4-inhibitor: 0.15 CYP3A4-substrate: 0.28

ADMET: Excretion

Clearance (CL): 8.027 Half-life (T1/2): 0.777

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.896
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.947 Carcinogencity: 0.074
Eye Corrosion: 0.87 Eye Irritation: 0.921
Respiratory Toxicity: 0.134
*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
ENC001719 1.000 D09XWD 0.338
ENC001718 0.579 D0M1PQ 0.333
ENC001467 0.543 D05XQE 0.324
ENC001434 0.537 D0A7MY 0.277
ENC001649 0.500 D03VFL 0.258
ENC001717 0.453 D0Q6DX 0.237
ENC001664 0.451 D0Q9HF 0.229
ENC001464 0.441 D0OL6O 0.224
ENC000287 0.429 D0B1IP 0.209
ENC001096 0.426 D0X7XG 0.209
*Note: the compound similarity was calculated by RDKIT.