Natural Product: ENC000819

NPs Basic Information

Download MOL File
Name
2-Methylbutyl isobutyrate
Molecular Formula C9H18O2
IUPAC Name*
2-methylbutyl 2-methylpropanoate
SMILES
CCC(C)COC(=O)C(C)C
InChI
InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
DUAXUBMIVRZGCO-UHFFFAOYSA-N
Synonyms
2-Methylbutyl isobutyrate; 2445-69-4; 2-Methylbutyl 2-methylpropanoate; Propanoic acid, 2-methyl-, 2-methylbutyl ester; Isobutyric acid, 2-methylbutyl ester; 2-Methylbutyl 2-methylpropionate; UC67Z9233Z; NSC-53946; WE(4:0(2Me)/3:0(2Me)); UNII-UC67Z9233Z; EINECS 219-493-0; 2-methylbutylisobutyrate; 2-Metylbutyl Isobutyrate; AI3-06019; SCHEMBL6060785; 2-METHYLBUTYL ISOBUTANOATE; DTXSID80862946; 2-methylbutyl 2-methylpropa-noate; CHEBI:167088; ACT03410; Isobutyric acid 2-methylbutyl ester; NSC53946; Propanoic acid, 2-methylbutyl ester; LMFA07010569; NSC 53946; AKOS028109861; 2-methylpropanoic acid 2-methylbutyl ester; 1-BUTANOL, 2-METHYL-, ISOBUTYRATE; FT-0628833; 2-METHYLPROPIONIC ACID 2-METHYLBUTYL ESTER; A817314; Q27291007
CAS 2445-69-4
PubChem CID 97883
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic 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: 158.24 ALogp: 2.8
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.287 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.696
30% Bioavailability (F30%): 0.471

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 53.94%
Volume Distribution (VD): 1.106 Fu: 51.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.718 CYP1A2-substrate: 0.388
CYP2C19-inhibitor: 0.176 CYP2C19-substrate: 0.885
CYP2C9-inhibitor: 0.141 CYP2C9-substrate: 0.26
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.295
CYP3A4-inhibitor: 0.03 CYP3A4-substrate: 0.324

ADMET: Excretion

Clearance (CL): 8.58 Half-life (T1/2): 0.713

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.244 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.504 Carcinogencity: 0.315
Eye Corrosion: 0.923 Eye Irritation: 0.968
Respiratory Toxicity: 0.421
*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
ENC000187 0.656 D0ZK8H 0.333
ENC000416 0.594 D0Q9HF 0.262
ENC001137 0.556 D0U9QU 0.257
ENC000186 0.548 D02KBD 0.255
ENC000188 0.500 D05PLH 0.250
ENC000771 0.471 D0B2OT 0.250
ENC000726 0.462 D07ZTO 0.250
ENC000397 0.436 D04MWJ 0.250
ENC001138 0.417 D00WUF 0.244
ENC000225 0.412 D0U7BW 0.233
*Note: the compound similarity was calculated by RDKIT.