Natural Product: ENC001662

NPs Basic Information

Download MOL File
Name
9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-
Molecular Formula C27H52O4Si2
IUPAC Name*
1,3-bis(trimethylsilyloxy)propan-2-yl (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
InChI
InChI=1S/C27H52O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)31-26(24-29-32(2,3)4)25-30-33(5,6)7/h9-10,12-13,15-16,26H,8,11,14,17-25H2,1-7H3/b10-9+,13-12+,16-15+
InChIKey
JCKCKIGYQKMCHR-WYTUUNCASA-N
Synonyms
2-Monolinolenin, 2TMS derivative; 9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-; (9Z,12Z,15Z)-9,12,15-Octadecatrienoic acid 2-trimethylsilyloxy-1-[(trimethylsilyloxy)methyl]ethyl ester; 2-[(Trimethylsilyl)oxy]-1-([(trimethylsilyl)oxy]methyl)ethyl (9E,12E,15E)-9,12,15-octadecatrienoate #; 55521-23-8
CAS NA
PubChem CID 5362857
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: Lineolic acids and deriva
          • Direct Parent: Lineolic acids and deriva

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: 496.9 ALogp: 8.2
HBD: 0 HBA: 4
Rotatable Bonds: 21 Lipinski's rule of five: Rejected
Polar Surface Area: 44.8 Aromatic Rings: 0
Heavy Atoms: 33 QED Weighted: 0.069

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.221 MDCK Permeability: 0.00012300
Pgp-inhibitor: 0.863 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.806
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 101.30%
Volume Distribution (VD): 2.886 Fu: 1.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.229 CYP1A2-substrate: 0.891
CYP2C19-inhibitor: 0.185 CYP2C19-substrate: 0.192
CYP2C9-inhibitor: 0.816 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.089 CYP2D6-substrate: 0.726
CYP3A4-inhibitor: 0.73 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 2.293 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.295 Human Hepatotoxicity (H-HT): 0.136
Drug-inuced Liver Injury (DILI): 0.006 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.922
Skin Sensitization: 0.98 Carcinogencity: 0.069
Eye Corrosion: 0.997 Eye Irritation: 0.936
Respiratory Toxicity: 0.876
*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
ENC001549 0.542 D0O1TC 0.481
ENC001661 0.480 D0UE9X 0.437
ENC001715 0.459 D0G2MW 0.404
ENC001605 0.452 D0OR6A 0.354
ENC001660 0.452 D0Q5XX 0.322
ENC001583 0.439 D00MLW 0.316
ENC002254 0.438 D0H2YX 0.308
ENC001711 0.427 D0O1PH 0.287
ENC001714 0.427 D0PS6X 0.284
ENC001845 0.416 D0G7WY 0.250
*Note: the compound similarity was calculated by RDKIT.