Natural Product: ENC000146

NPs Basic Information

Download MOL File
Name
Isophorone
Molecular Formula C9H14O
IUPAC Name*
3,5,5-trimethylcyclohex-2-en-1-one
SMILES
CC1=CC(=O)CC(C1)(C)C
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-N
Synonyms
ISOPHORONE; 78-59-1; Isoacetophorone; 3,5,5-Trimethylcyclohex-2-en-1-one; Isoforone; 3,5,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-Trimethylcyclohex-2-enone; Isooctopherone; Isoforon; Izoforon; 2-Cyclohexen-1-one, 3,5,5-trimethyl-; Isophoron; alpha-Isophorone; .alpha.-Isophoron; 1,1,3-Trimethyl-3-cyclohexene-5-one; 3,5,5-Trimethyl-2-cyclohexenone; .alpha.-Isophorone; NCI-C55618; 3,5,5-Trimethyl-2-cyclohexen-1-on; FEMA No. 3553; 3,5,5-Trimetil-2-cicloesen-1-one; Isophorone, 97%; NSC 403657; 3,5,5-Trimethyl-2-cyclohexene-1-one; 2BR99VR6WA; CHEBI:34800; NSC4881; 3,5,5-Trimethylcyclohexen-2-one-1; 3,3,5-Trimethyl-2-cyclohexen-1-one; NSC-403657; DSSTox_CID_759; DSSTox_RID_75774; DSSTox_GSID_20759; Izoforon [Polish]; 3,5-Trimethyl-2-cyclohexenone; Isoforone [Italian]; Caswell No. 506; 3,5-Trimetil-2-cicloesen-1-one; 3,5-Trimethyl-2-cyclohexen-1-one; 1,3-Trimethyl-3-cyclohexene-5-one; 3,5-Trimethyl-2-cyclohexene-1-one; WLN: L6V BUTJ C1 D1 D1; 2-Cyclohexen-1-one,5,5-trimethyl-; CAS-78-59-1; CCRIS 1353; HSDB 619; ISOPHORONE, REAG; EINECS 201-126-0; 3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH); UNII-2BR99VR6WA; EPA Pesticide Chemical Code 047401; BRN 1280721; 3,5,5-Trimethylcyclohexenone; a-Isophorone; AI3-00046; 3,5,5-Trimethylcyclohexen one; alpha -isophoron; alpha -isophorone; 3,5,5-Trimetil-2-cicloesen-1-one [Italian]; ISOACETOPHORON; nchem.180-comp3; 3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]; 1,5,5-Trimethyl-1-cyclohexen-3-one; ISOPHORONE [MI]; Isophorone Reagent Grade; ISOPHORONE [FHFI]; ISOPHORONE [HSDB]; EC 201-126-0; SCHEMBL22522; Isophorone, >=97%, FG; 4-07-00-00165 (Beilstein Handbook Reference); BIDD:ER0627; Isophorone, analytical standard; CHEMBL1882894; DTXSID8020759; FEMA 3553; 3,5,5-trimethyl-cyclohex-2-enone; HY-Y0932; Isophorone-2,4,4,6,6-[d5]; NSC-4881; Tox21_202312; Tox21_300050; BBL027346; MFCD00001584; NSC403657; s2998; STK801792; ZINC14822379; AKOS000120392; 3,5,5-trimethylcyclohex-2-ene-1-one; 3,5,5-trimethylcyclohexa-2-en-1-one; 3,3,5-trimethyl-cyclohex-5-en-1-one; 3,5,5-trimethyl-cyclohex-2-en-1-one; 1,1, 3-Trimethyl-3-cyclohexene-5-one; 1,3,3-TRIMETHYLCYLOHEXEN-5-ONE; 3,5, 5-Trimethyl-2-cyclohexene-1-one; NCGC00164006-01; NCGC00164006-02; NCGC00164006-03; NCGC00254115-01; NCGC00259861-01; 3,3,5-trimethyl-cyclohex-5 -en-1-one; AC-10580; VS-08530; 1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE; Isophorone, Vetec(TM) reagent grade, 97%; CS-0015924; FT-0627443; I0151; EN300-20384; D72515; A839454; Q415519; W-104274; F0001-2053
CAS 78-59-1
PubChem CID 6544
ChEMBL ID CHEMBL1882894
*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: Cyclohexenones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 138.21 ALogp: 1.6
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.563 MDCK Permeability: 0.00003010
Pgp-inhibitor: 0.047 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.959 Plasma Protein Binding (PPB): 69.41%
Volume Distribution (VD): 0.73 Fu: 47.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.145 CYP1A2-substrate: 0.751
CYP2C19-inhibitor: 0.801 CYP2C19-substrate: 0.895
CYP2C9-inhibitor: 0.276 CYP2C9-substrate: 0.902
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.866
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 6.648 Half-life (T1/2): 0.795

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.309
Drug-inuced Liver Injury (DILI): 0.173 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.075
Skin Sensitization: 0.908 Carcinogencity: 0.861
Eye Corrosion: 0.903 Eye Irritation: 0.947
Respiratory Toxicity: 0.544
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.