Natural Product: ENC001840

NPs Basic Information

Download MOL File
Name
Isojasmone
Molecular Formula C11H16O
IUPAC Name*
2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one
SMILES
CC/C=C/CC1=C(C(=O)CC1)C
InChI
InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKey
GVONPEQEUQYVNH-SNAWJCMRSA-N
Synonyms
Isojasmone; 11050-62-7; 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one; 2-Cyclopenten-1-one, 2-methyl-3-(2-pentenyl)-; 2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one; TY8GSG1D56; 2-Methyl-3-pent-2-enylcyclopent-2-enone; 2-Cyclopenten-1-one, 2-methyl-3-(2-penten-1-yl)-; Isojasmone (natural); 2-Methyl-3-(2-penten-1-yl)-2-Cyclopenten-1-one; EINECS 234-273-4; 2-METHYL-3-((E)-PENT-2-ENYL)CYCLOPENT-2-EN-1-ONE; UNII-TY8GSG1D56; SCHEMBL1235273; CHEBI:189993; 152982-57-5
CAS 11050-62-7
PubChem CID 6435841
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: 164.24 ALogp: 2.2
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.466 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.474 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 90.82%
Volume Distribution (VD): 1.076 Fu: 8.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.115 CYP1A2-substrate: 0.396
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.889
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.599
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.884
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.367

ADMET: Excretion

Clearance (CL): 1.592 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.078 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.594 Maximum Recommended Daily Dose: 0.845
Skin Sensitization: 0.823 Carcinogencity: 0.893
Eye Corrosion: 0.182 Eye Irritation: 0.857
Respiratory Toxicity: 0.714
*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
ENC001459 0.650 D0H6VY 0.190
ENC000476 0.421 D09TPF 0.184
ENC002343 0.326 D00IUG 0.182
ENC005598 0.305 D0Q4XQ 0.180
ENC001581 0.305 D05OQJ 0.175
ENC001746 0.300 D0E0WQ 0.175
ENC002751 0.264 D0W0MF 0.172
ENC005984 0.262 D02OZY 0.169
ENC006016 0.246 D03GCJ 0.167
ENC004598 0.246 D00MIN 0.167
*Note: the compound similarity was calculated by RDKIT.