Natural Product: ENC001138

NPs Basic Information

Download MOL File
Name
Methyl 3-methylpentanoate
Molecular Formula C7H14O2
IUPAC Name*
methyl 3-methylpentanoate
SMILES
CCC(C)CC(=O)OC
InChI
InChI=1S/C7H14O2/c1-4-6(2)5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKey
FHASOOYJUZKVFW-UHFFFAOYSA-N
Synonyms
Methyl 3-methylpentanoate; Methyl 3-methylvalerate; 2177-78-8; METHYL3-METHYLPENTANOATE; Valeric acid, 3-methyl-, methyl ester; Pentanoic acid, 3-methyl-, methyl ester; Pentanoic acid,3-methyl-,methyl ester; methyl-3-methyl pentanoate; Methyl .beta.-methylvalerate; SCHEMBL5711131; DTXSID70334182; 3-Methylvaleric acid methyl ester; 3-Methylvaleric acid, methyl ester; Methyl 3-methylvalerate, >=97.0%; DB-066628; FT-0710427; J-014282; 2,2-[1,4-PHENYLENEBIS(METHYLENE)]BIS-1H-BENZOIMIDAZOLE
CAS 2177-78-8
PubChem CID 519891
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: 130.18 ALogp: 2.4
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.292 MDCK Permeability: 0.00002950
Pgp-inhibitor: 0.006 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.18

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 31.73%
Volume Distribution (VD): 0.815 Fu: 67.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.641 CYP1A2-substrate: 0.444
CYP2C19-inhibitor: 0.212 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.112 CYP2C9-substrate: 0.38
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.284
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 10.923 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.13
Drug-inuced Liver Injury (DILI): 0.202 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.807 Carcinogencity: 0.196
Eye Corrosion: 0.971 Eye Irritation: 0.982
Respiratory Toxicity: 0.224
*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
ENC000225 0.593 D0ZK8H 0.387
ENC000416 0.484 D0OL6O 0.289
ENC000241 0.438 D02KBD 0.255
ENC000819 0.417 D0G8SQ 0.250
ENC000182 0.407 D07ZTO 0.250
ENC001788 0.400 D04MWJ 0.250
ENC000235 0.382 D00WUF 0.244
ENC000382 0.379 D0K3LW 0.237
ENC001288 0.378 D0I5HV 0.233
ENC000833 0.368 D0U7BW 0.231
*Note: the compound similarity was calculated by RDKIT.