Natural Product: ENC001168

NPs Basic Information

Download MOL File
Name
Octadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester
Molecular Formula C22H46O3Si
IUPAC Name*
methyl 2-trimethylsilyloxyoctadecanoate
SMILES
CCCCCCCCCCCCCCCCC(C(=O)OC)O[Si](C)(C)C
InChI
InChI=1S/C22H46O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(23)24-2)25-26(3,4)5/h21H,6-20H2,1-5H3
InChIKey
MPVPFICBAYSSLQ-UHFFFAOYSA-N
Synonyms
Octadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester; 56196-58-8; Methylstearate, 2-trimethylsiloxy; 2-(Trimethylsilyloxy)stearic acid methyl ester; DTXSID301346993; Methyl stearate, 2-trimethylsiloxy; methyl trimethylsiloxy octadecanoate; Methyl 2-hydroxystearate, TMS derivative; Methyl 2-[(trimethylsilyl)oxy]octadecanoate; METHYL 2-TRIMETHYLSILOXYOCTADECANOATE; Methyl 2-[(trimethylsilyl)oxy]octadecanoate #; .alpha.-Hydroxystearic acid, O-TMS, methyl ester; Octadecanoic acid, 2-hydroxy, methyl ester, O-TMS
CAS 56196-58-8
PubChem CID 524479
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 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: 386.7 ALogp: 7.3
HBD: 0 HBA: 3
Rotatable Bonds: 19 Lipinski's rule of five: Rejected
Polar Surface Area: 35.5 Aromatic Rings: 0
Heavy Atoms: 26 QED Weighted: 0.141

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.777 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.171 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 100.15%
Volume Distribution (VD): 2.603 Fu: 0.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.218 CYP1A2-substrate: 0.568
CYP2C19-inhibitor: 0.479 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.206 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.135 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.346 CYP3A4-substrate: 0.072

ADMET: Excretion

Clearance (CL): 3.356 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.331 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.237 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.963 Carcinogencity: 0.03
Eye Corrosion: 0.995 Eye Irritation: 0.972
Respiratory Toxicity: 0.948
*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
ENC001200 0.718 D07ILQ 0.517
ENC000496 0.654 D00FGR 0.515
ENC000488 0.636 D0Z5SM 0.465
ENC001217 0.634 D00AOJ 0.463
ENC000280 0.630 D0T9TJ 0.405
ENC000271 0.615 D05ATI 0.400
ENC000424 0.613 D0O1PH 0.394
ENC000497 0.607 D0P1RL 0.362
ENC000489 0.597 D00MLW 0.345
ENC000356 0.595 D00STJ 0.338
*Note: the compound similarity was calculated by RDKIT.