Natural Product: ENC000718

NPs Basic Information

Download MOL File
Name
3-Methylbutyl pentanoate
Molecular Formula C10H20O2
IUPAC Name*
3-methylbutyl pentanoate
SMILES
CCCCC(=O)OCCC(C)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
InChIKey
UBLAMKHIFZBBSS-UHFFFAOYSA-N
Synonyms
Isoamyl valerate; 2050-09-1; Isopentyl valerate; 3-Methylbutyl pentanoate; Pentanoic acid, 3-methylbutyl ester; Isopentyl pentanoate; 3-Methylbutyl valerate; Irishmoss; Valeric acid, 3-methylbutyl ester; Valeric Acid Isoamyl Ester; iso-Amyl N-valerate; 7HQJ459H95; NSC-7006; Isopentyl pentanoate #; starbld0016507; Isopentyl valerate, 8CI; ISOAMYL N-VALERATE; Valeric Acid Isopentyl Ester; UNII-7HQJ459H95; 3-Methylbutyl pentanoate, 9CI; SCHEMBL1305063; (3-methyl-1-butyl) pentanoate; DTXSID70174484; NSC7006; CHEBI:179541; ISOPENTYL ALCOHOL, VALERATE; CAA05009; NSC 7006; ZINC1566492; EINECS 218-081-8; 3-METHYL-1-BUTYL N-VALERATE; LMFA07010762; MFCD00085198; VALERIC ACID, ISOPENTYL ESTER; AKOS028108467; AI3-24391; FT-0627335; I0897; D91212; Q27268318
CAS 2050-09-1
PubChem CID 74901
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: 172.26 ALogp: 3.2
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.267 MDCK Permeability: 0.00003120
Pgp-inhibitor: 0.036 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.509

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.787 Plasma Protein Binding (PPB): 87.21%
Volume Distribution (VD): 0.582 Fu: 12.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.396
CYP2C19-inhibitor: 0.752 CYP2C19-substrate: 0.641
CYP2C9-inhibitor: 0.731 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.214

ADMET: Excretion

Clearance (CL): 12.281 Half-life (T1/2): 0.772

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.121 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.784 Carcinogencity: 0.311
Eye Corrosion: 0.966 Eye Irritation: 0.984
Respiratory Toxicity: 0.185
*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
ENC000231 0.794 D0AY9Q 0.370
ENC000227 0.657 D0Y3KG 0.289
ENC001015 0.649 D0G2KD 0.288
ENC000228 0.641 D01QLH 0.286
ENC000645 0.558 D05PLH 0.274
ENC000371 0.556 D0Q7ZQ 0.273
ENC000245 0.553 D08HQK 0.269
ENC000655 0.548 D0ZK8H 0.268
ENC000448 0.537 D00WUF 0.250
ENC000603 0.528 D0ZI4H 0.247
*Note: the compound similarity was calculated by RDKIT.