Natural Product: ENC000746

NPs Basic Information

Download MOL File
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
Molecular Formula C10H12O2
IUPAC Name*
2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILES
CC(C)C1=C(C(=O)C=CC=C1)O
InChI
InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
InChIKey
TUFYVOCKVJOUIR-UHFFFAOYSA-N
Synonyms
alpha-Thujaplicin; 1946-74-3; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-; 6TU33PGY8A; 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one; CHEMBL1275969; thujaplicin; .alpha.-Thujaplicin; 3-Isopropyltropolone; 38094-79-0; UNII-6TU33PGY8A; SCHEMBL355645; 2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one; DTXSID70173098; ZINC2041733; BDBM50330793; AKOS025402371; AC-8489; 2-hydroxy-3-isopropyl-cyclohepta-2,4,6-trien-1-one; 2-hydroxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one; 3IT
CAS 1946-74-3
PubChem CID 80297
ChEMBL ID CHEMBL1275969
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbon derivatives
      • Class: Tropones
        • Subclass: Tropolones
          • Direct Parent: Tropolones

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: 164.2 ALogp: 2.1
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.692

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.382 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.148

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.633 Plasma Protein Binding (PPB): 89.75%
Volume Distribution (VD): 0.574 Fu: 10.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.861 CYP1A2-substrate: 0.93
CYP2C19-inhibitor: 0.356 CYP2C19-substrate: 0.792
CYP2C9-inhibitor: 0.292 CYP2C9-substrate: 0.719
CYP2D6-inhibitor: 0.083 CYP2D6-substrate: 0.401
CYP3A4-inhibitor: 0.041 CYP3A4-substrate: 0.362

ADMET: Excretion

Clearance (CL): 2.882 Half-life (T1/2): 0.746

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.354 AMES Toxicity: 0.217
Rat Oral Acute Toxicity: 0.56 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.601 Carcinogencity: 0.424
Eye Corrosion: 0.03 Eye Irritation: 0.947
Respiratory Toxicity: 0.695
*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
ENC002874 0.692 D0A3HB 0.500
ENC000365 0.553 D06GIP 0.419
ENC000191 0.425 D06IXT 0.368
ENC001315 0.409 D0N0OU 0.349
ENC000028 0.385 D07HBX 0.341
ENC002809 0.360 D0LG8E 0.327
ENC000033 0.357 D00HHS 0.327
ENC000166 0.357 D0P6UB 0.313
ENC000347 0.356 D09JUG 0.310
ENC000179 0.350 D03GET 0.308
*Note: the compound similarity was calculated by RDKIT.