Natural Product: ENC001746

NPs Basic Information

Download MOL File
Name
Cinerolon
Molecular Formula C10H14O2
IUPAC Name*
2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one
SMILES
C/C=C\CC1=C(C(CC1=O)O)C
InChI
InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-
InChIKey
YLKLJBPHNWWPSF-ARJAWSKDSA-N
Synonyms
Cinerolon; Cinerolone; 17190-74-8; 2-[(Z)-but-2-enyl]-4-hydroxy-3-methylcyclopent-2-en-1-one; 2-Cyclopenten-1-one, 2-(2-butenyl)-4-hydroxy-3-methyl-, (Z)-; Z-Cinerolone; 2-[(Z)-BUT-2-ENYL]-4-HYDROXY-3-METHYL-CYCLOPENT-2-EN-1-ONE; cis -Cinerolone; SCHEMBL10631200; 2-[(2Z)-2-Butenyl]-4-hydroxy-3-methyl-2-cyclopenten-1-one; 2-Cyclopenten-1-one, 2-(2Z)-2-buten-1-yl-4-hydroxy-3-methyl-
CAS 17190-74-8
PubChem CID 5374041
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: Secondary alcohols

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: 166.22 ALogp: 0.7
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.351 MDCK Permeability: 0.00002480
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.906 Plasma Protein Binding (PPB): 32.99%
Volume Distribution (VD): 0.82 Fu: 65.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.031 CYP1A2-substrate: 0.412
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.739
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.652
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.337
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.274

ADMET: Excretion

Clearance (CL): 15.601 Half-life (T1/2): 0.901

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.567 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.206 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.69 Carcinogencity: 0.597
Eye Corrosion: 0.949 Eye Irritation: 0.969
Respiratory Toxicity: 0.727
*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 0.354 D0H6VY 0.193
ENC003622 0.341 D06XWB 0.188
ENC005957 0.321 D0N0OU 0.184
ENC005292 0.316 D0CL9S 0.182
ENC001840 0.300 D0T3NY 0.177
ENC005984 0.288 D0Z4BV 0.173
ENC002343 0.273 D0R2KF 0.169
ENC002751 0.269 D0X7JN 0.167
ENC004982 0.267 D0S5CH 0.167
ENC004404 0.267 D04VIS 0.163
*Note: the compound similarity was calculated by RDKIT.