Natural Product: ENC000476

NPs Basic Information

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Name
2,3-Dimethyl-2-cyclopenten-1-one
Molecular Formula C7H10O
IUPAC Name*
2,3-dimethylcyclopent-2-en-1-one
SMILES
CC1=C(C(=O)CC1)C
InChI
InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3
InChIKey
UZLQSPYGTUMKGS-UHFFFAOYSA-N
Synonyms
2,3-Dimethyl-2-cyclopenten-1-one; 1121-05-7; 2,3-Dimethylcyclopent-2-en-1-one; 2-Cyclopenten-1-one, 2,3-dimethyl-; 2,3-DIMETHYL-2-CYCLOPENTENONE; Y6A4YU4DWN; 2,3-dimethylcyclopent-2-enone; dimethylcyclopentenone; 2-Cyclopenten-1-one,2,3-dimethyl-; UNII-Y6A4YU4DWN; SCHEMBL161507; 2,3-Dimethyl-cyclopent-2-enone; DTXSID80149901; ZINC2039884; 2,3-dimethyl-cyclopent-2-en-1-one; 2,3-Dimethylcyclopenta-2-en-1-one; AKOS015912514; 2,3-Dimethyl-2-cyclopenten-1-one #; Cyclopent-2-en-1-one, 2,3-dimethyl; 2,3-Dimethyl-2-cyclopenten-1-one, 99%; CS-0253128; EN300-62493; J-002707; Q63395351
CAS 1121-05-7
PubChem CID 14270
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: Cyclic 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: 110.15 ALogp: 0.8
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.467

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.429 MDCK Permeability: 0.00002860
Pgp-inhibitor: 0.023 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.977 Plasma Protein Binding (PPB): 56.61%
Volume Distribution (VD): 0.767 Fu: 62.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.653 CYP1A2-substrate: 0.833
CYP2C19-inhibitor: 0.252 CYP2C19-substrate: 0.873
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.661
CYP2D6-inhibitor: 0.163 CYP2D6-substrate: 0.621
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 9.626 Half-life (T1/2): 0.828

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.125 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.208 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.279 Carcinogencity: 0.31
Eye Corrosion: 0.931 Eye Irritation: 0.989
Respiratory Toxicity: 0.194
*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
ENC002343 0.500 D0Z8AA 0.222
ENC001840 0.421 D0N0OU 0.205
ENC001459 0.421 D0Z8SF 0.200
ENC004598 0.362 D00EEL 0.190
ENC005199 0.356 D0H6VY 0.188
ENC005114 0.311 D0K7LU 0.186
ENC005198 0.291 D00IUG 0.179
ENC002195 0.269 D0S5CH 0.179
ENC001280 0.265 D00ETS 0.175
ENC005108 0.265 D0Q4XQ 0.175
*Note: the compound similarity was calculated by RDKIT.