NPs Basic Information

Name
3-Ethyl-4,5-dihydroxycyclopent-2-enone
Molecular Formula C7H10O3
IUPAC Name*
3-ethyl-4,5-dihydroxycyclopent-2-en-1-one
SMILES
CCC1=CC(=O)C(C1O)O
InChI
InChI=1S/C7H10O3/c1-2-4-3-5(8)7(10)6(4)9/h3,6-7,9-10H,2H2,1H3
InChIKey
XROXABYYTCTJTE-UHFFFAOYSA-N
Synonyms
3-ethyl-4,5-dihydroxycyclopent-2-enone
CAS NA
PubChem CID 75077361
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: 1,2-diols

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: 142.15 ALogp: -0.8
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.544

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.454 MDCK Permeability: 0.00004500
Pgp-inhibitor: 0.002 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.066

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 26.71%
Volume Distribution (VD): 0.284 Fu: 58.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.249
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.647
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.284
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 7.272 Half-life (T1/2): 0.704

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.315 AMES Toxicity: 0.216
Rat Oral Acute Toxicity: 0.404 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.181 Carcinogencity: 0.053
Eye Corrosion: 0.213 Eye Irritation: 0.967
Respiratory Toxicity: 0.469
*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
ENC002664 1.000 D03KXY 0.203
ENC006061 0.618 D07XSN 0.200
ENC001843 0.486 D0Y7DP 0.200
ENC003046 0.302 D09FAZ 0.200
ENC002782 0.276 D0CL9S 0.200
ENC005293 0.263 D0X5XU 0.186
ENC003431 0.263 D0R2KF 0.185
ENC001525 0.261 D0TS1Z 0.180
ENC004611 0.261 D0S7DV 0.180
ENC005472 0.261 D09PZO 0.180
*Note: the compound similarity was calculated by RDKIT.