Natural Product: ENC001332

NPs Basic Information

Download MOL File
Name
Cyclopentanone, 3,3,4-trimethyl-4-(4-methylphenyl)-
Molecular Formula C15H20O
IUPAC Name*
3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one
SMILES
CC1=CC=C(C=C1)C2(CC(=O)CC2(C)C)C
InChI
InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3
InChIKey
MTWLTRIBMFLOIL-UHFFFAOYSA-N
Synonyms
25090-79-3; Cyclopentanone, 3,3,4-trimethyl-4-(4-methylphenyl)-; 3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanone; SCHEMBL2946642; DTXSID50342624; 3,3,4-trimethyl-4-(p-tolyl)-cyclopentan-1-one; 3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanone #
CAS 25090-79-3
PubChem CID 583402
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 216.32 ALogp: 3.5
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.753 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.966 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.826 Plasma Protein Binding (PPB): 79.42%
Volume Distribution (VD): 1.477 Fu: 24.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.271 CYP1A2-substrate: 0.883
CYP2C19-inhibitor: 0.813 CYP2C19-substrate: 0.948
CYP2C9-inhibitor: 0.561 CYP2C9-substrate: 0.826
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.859
CYP3A4-inhibitor: 0.465 CYP3A4-substrate: 0.554

ADMET: Excretion

Clearance (CL): 9.217 Half-life (T1/2): 0.317

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.357
Drug-inuced Liver Injury (DILI): 0.171 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.091 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.121 Carcinogencity: 0.136
Eye Corrosion: 0.152 Eye Irritation: 0.733
Respiratory Toxicity: 0.168
*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
ENC000772 0.615 D0M6DO 0.286
ENC001317 0.593 D08EOD 0.273
ENC000233 0.354 D08KVZ 0.270
ENC000199 0.346 D0X0WU 0.270
ENC000457 0.340 D0N0RU 0.270
ENC000221 0.333 D02WCI 0.258
ENC000086 0.327 D09BHB 0.250
ENC000146 0.302 D0T1WN 0.244
ENC000796 0.292 D06OIV 0.243
ENC002065 0.284 D06GIP 0.241
*Note: the compound similarity was calculated by RDKIT.