NPs Basic Information

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 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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001898 0.341 D0H1QY 0.250
ENC001538 0.340 D0U4VT 0.244
ENC005579 0.326 D0Q4XQ 0.238
ENC000457 0.317 D0K7LU 0.210
ENC005034 0.310 D0Z1XD 0.208
ENC000165 0.310 D06XWB 0.206
ENC001332 0.302 D04GJN 0.205
ENC005108 0.297 D0F1UL 0.200
ENC001280 0.297 D07BSQ 0.200
ENC000574 0.293 D09JBP 0.200
*Note: the compound similarity was calculated by RDKIT.