Natural Product: ENC001659

NPs Basic Information

Download MOL File
Name
9-Dodecenoic acid, methyl ester
Molecular Formula C13H24O2
IUPAC Name*
methyl (E)-dodec-9-enoate
SMILES
CC/C=C/CCCCCCCC(=O)OC
InChI
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+
InChIKey
DUWQEMMRMJGHSA-SNAWJCMRSA-N
Synonyms
9-Dodecenoic acid, methyl ester; 39202-17-0; 9-dodecenoic acid methyl ester; methyl (E)-dodec-9-enoate; (E)-9-Dodecenoic acid methyl ester; 9-Dodecenoic acid, methyl ester, (E)-; methyl trans-dodec-9-enoate; METHYL DODEC-9-ENOATE; SCHEMBL815437; SCHEMBL816605; Methyl (9E)-9-dodecenoate #; METHYL-TRANS-9-DODECENOATE; 55030-26-7; EC 700-618-7; Q63392724
CAS 39202-17-0
PubChem CID 5362755
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: 212.33 ALogp: 4.3
HBD: 0 HBA: 2
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.319

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.552 MDCK Permeability: 0.00002910
Pgp-inhibitor: 0.254 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.662
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 97.11%
Volume Distribution (VD): 2.25 Fu: 2.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.966 CYP1A2-substrate: 0.572
CYP2C19-inhibitor: 0.672 CYP2C19-substrate: 0.322
CYP2C9-inhibitor: 0.515 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.157 CYP2D6-substrate: 0.351
CYP3A4-inhibitor: 0.426 CYP3A4-substrate: 0.129

ADMET: Excretion

Clearance (CL): 4.429 Half-life (T1/2): 0.843

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.043 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.939 Carcinogencity: 0.09
Eye Corrosion: 0.935 Eye Irritation: 0.963
Respiratory Toxicity: 0.456
*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
ENC001645 0.722 D0Z5BC 0.444
ENC002254 0.700 D0O1PH 0.403
ENC001435 0.684 D0O1TC 0.400
ENC000249 0.660 D09ANG 0.398
ENC000259 0.653 D0UE9X 0.375
ENC001696 0.630 D0H2YX 0.359
ENC001660 0.619 D0G2MW 0.354
ENC000572 0.619 D0OR6A 0.352
ENC001657 0.619 D0E4WR 0.351
ENC001688 0.619 D0G2KD 0.351
*Note: the compound similarity was calculated by RDKIT.