Natural Product: ENC000848

NPs Basic Information

Download MOL File
Name
Methyl isostearate
Molecular Formula C19H38O2
IUPAC Name*
methyl 16-methylheptadecanoate
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3
InChIKey
KDQIFKKWPMBNOH-UHFFFAOYSA-N
Synonyms
Methyl isostearate; Methyl 16-methylheptadecanoate; 5129-61-3; 68517-10-2; Heptadecanoic acid, 16-methyl-, methyl ester; 16-Methylheptadecanoic acid methyl ester; 16-METHYLHEPTADECANOICACIDMETHYLESTER; 2B9VP4H2JC; EC 614-560-4; Isooctadecanoic acid, methyl ester; Isooctadecanoic acid,methyl ester; Methyl isooctadecanoate; UNII-2B9VP4H2JC; SCHEMBL8601185; DTXSID401027738; ZINC4557074; 16-Methylheptadecanoic acid-methyl ester; FT-0607253; Q63409252
CAS 5129-61-3
PubChem CID 110444
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: 298.5 ALogp: 8.7
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.263

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.751 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0.022 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.951
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.233 Plasma Protein Binding (PPB): 97.18%
Volume Distribution (VD): 2.235 Fu: 1.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.245 CYP1A2-substrate: 0.195
CYP2C19-inhibitor: 0.409 CYP2C19-substrate: 0.121
CYP2C9-inhibitor: 0.222 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.066 CYP2D6-substrate: 0.03
CYP3A4-inhibitor: 0.331 CYP3A4-substrate: 0.075

ADMET: Excretion

Clearance (CL): 5.19 Half-life (T1/2): 0.182

ADMET: Toxicity

hERG Blockers: 0.177 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.421 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.956 Carcinogencity: 0.053
Eye Corrosion: 0.941 Eye Irritation: 0.962
Respiratory Toxicity: 0.885
*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
ENC001160 0.949 D07ILQ 0.545
ENC001181 0.908 D0Z5SM 0.468
ENC000548 0.898 D00FGR 0.441
ENC001519 0.847 D0P1RL 0.429
ENC000271 0.794 D00AOJ 0.416
ENC001142 0.769 D0O1PH 0.404
ENC000496 0.758 D0T9TJ 0.402
ENC000489 0.746 D05ATI 0.395
ENC000560 0.746 D0G2KD 0.375
ENC000316 0.735 D00MLW 0.362
*Note: the compound similarity was calculated by RDKIT.