Natural Product: ENC001200

NPs Basic Information

Download MOL File
Name
Methyl 2-hydroxyoctadecanoate
Molecular Formula C19H38O3
IUPAC Name*
methyl 2-hydroxyoctadecanoate
SMILES
CCCCCCCCCCCCCCCCC(C(=O)OC)O
InChI
InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKey
OUFCLLRNNJZLOX-UHFFFAOYSA-N
Synonyms
Methyl 2-hydroxyoctadecanoate; 2420-35-1; Methyl (+/-)-2-hydroxystearate; METHYL2-HYDROXYOCTADECANOATE; 1331-93-7; Methyl 2-hydroxystearate; Octadecanoic acid, 2-hydroxy-, methyl ester; SCHEMBL1277941; Methyl 2-hydroxyoctadecanoate #; Methyl DL-2-hydroxyoctadecanoate; 2-Hydroxystearic acid methyl ester; DTXSID601347938; FT-0729154; J-015396; Methyl (+/-)-2-hydroxystearate, >=98% (capillary GC); Octadecanoic acid, 2-hydroxy-, methyl ester, (.+/-.)-
CAS 2420-35-1
PubChem CID 536367
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 alcohols
          • Direct Parent: Long-chain fatty alcohols

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: 314.5 ALogp: 7.8
HBD: 1 HBA: 3
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.297

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.782 MDCK Permeability: 0.00001520
Pgp-inhibitor: 0.051 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.281 Plasma Protein Binding (PPB): 97.94%
Volume Distribution (VD): 1.518 Fu: 1.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.17 CYP1A2-substrate: 0.303
CYP2C19-inhibitor: 0.246 CYP2C19-substrate: 0.089
CYP2C9-inhibitor: 0.13 CYP2C9-substrate: 0.902
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.07
CYP3A4-inhibitor: 0.124 CYP3A4-substrate: 0.038

ADMET: Excretion

Clearance (CL): 4.697 Half-life (T1/2): 0.597

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.047 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.919 Carcinogencity: 0.042
Eye Corrosion: 0.395 Eye Irritation: 0.948
Respiratory Toxicity: 0.778
*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
ENC001217 0.771 D07ILQ 0.605
ENC000496 0.750 D00AOJ 0.536
ENC000280 0.718 D0Z5SM 0.526
ENC001168 0.718 D00FGR 0.522
ENC000488 0.706 D0O1PH 0.455
ENC000271 0.706 D05ATI 0.453
ENC000356 0.706 D0T9TJ 0.416
ENC000424 0.700 D0P1RL 0.415
ENC000781 0.700 D00STJ 0.375
ENC000666 0.694 D00MLW 0.352
*Note: the compound similarity was calculated by RDKIT.