Natural Product: ENC000232

NPs Basic Information

Download MOL File
Name
3-Heptanone
Molecular Formula C7H14O
IUPAC Name*
heptan-3-one
SMILES
CCCCC(=O)CC
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey
NGAZZOYFWWSOGK-UHFFFAOYSA-N
Synonyms
3-Heptanone; Heptan-3-one; 106-35-4; Butyl ethyl ketone; n-Butyl ethyl ketone; Aethylbutylketon; Ethylbutylcetone; Ethyl n-butyl ketone; ETHYL BUTYL KETONE; Ethylbutylketon; Etilbutilchetone; Ethyl-n-butyl ketone; Eptan-3-one; Heptan-3-on; Hexanone, methyl-; FEMA No. 2545; Ethyl butyl ketone 3-Heptanone; Aethylbutylketon [German]; NSC 8448; n-Heptan-3-one; Heptan-3-on [Dutch, German]; n-C4H9COC2H5; 10GA6SR3AT; NSC-8448; Aethylbutylketon (german); Heptan-3-on (DUTCH, GERMAN); Ethylbutylketon [Dutch]; Eptan-3-one [Italian]; Ethylbutylcetone [French]; Etilbutilchetone [Italian]; HSDB 1816; EINECS 203-388-1; UNII-10GA6SR3AT; BRN 0506161; AI3-19684; 3-Oxoheptane; MFCD00009483; 3-Heptanone, 96%; 3-HEPTANONE [FCC]; 3-HEPTANONE [FHFI]; 3-HEPTANONE [HSDB]; 4-01-00-03321 (Beilstein Handbook Reference); SCHEMBL105902; WLN: 4V2; DTXSID2047438; Fehling's reagent II for sugars; 3-Heptanone, analytical standard; CHEBI:50139; FEMA 2545; NSC8448; ZINC1586745; BBL011476; LMFA12000047; STL146588; AKOS005721019; VS-02958; FT-0615773; H0038; EN300-72299; D90783; A801423; J-512587; Q1287838; Z406378226
CAS 106-35-4
PubChem CID 7802
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 114.19 ALogp: 1.8
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.294 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.039 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.245
30% Bioavailability (F30%): 0.167

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 51.68%
Volume Distribution (VD): 0.691 Fu: 51.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.528 CYP1A2-substrate: 0.889
CYP2C19-inhibitor: 0.079 CYP2C19-substrate: 0.758
CYP2C9-inhibitor: 0.036 CYP2C9-substrate: 0.663
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.719
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.197

ADMET: Excretion

Clearance (CL): 8.333 Half-life (T1/2): 0.879

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.082
Drug-inuced Liver Injury (DILI): 0.215 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.048 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.185 Carcinogencity: 0.043
Eye Corrosion: 0.879 Eye Irritation: 0.976
Respiratory Toxicity: 0.222
*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
ENC001025 0.800 D0Y3KG 0.343
ENC000371 0.552 D01QLH 0.303
ENC000738 0.548 D0AY9Q 0.286
ENC000487 0.541 D0EP8X 0.258
ENC001253 0.515 D0FD0H 0.250
ENC000250 0.500 D0O3AB 0.245
ENC000245 0.455 D0OL6O 0.237
ENC000235 0.452 D03ZJE 0.231
ENC000254 0.452 D0Y4AW 0.224
ENC000315 0.448 D02HXS 0.222
*Note: the compound similarity was calculated by RDKIT.