Natural Product: ENC001031

NPs Basic Information

Download MOL File
Name
3-Methyl-1-indanone
Molecular Formula C10H10O
IUPAC Name*
3-methyl-2,3-dihydroinden-1-one
SMILES
CC1CC(=O)C2=CC=CC=C12
InChI
InChI=1S/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3
InChIKey
XVTQSYKCADSUHN-UHFFFAOYSA-N
Synonyms
6072-57-7; 3-Methyl-1-indanone; 3-Methyl-2,3-dihydro-1H-inden-1-one; 3-Methylindan-1-One; 3-Methylindanone; 3-methyl-2,3-dihydroinden-1-one; 3-Methyl-indan-1-one; 1H-Inden-1-one, 2,3-dihydro-3-methyl-; 1-Indanone, 3-methyl-; 2,3-Dihydro-3-methyl-1H-inden-1-one; XJW7YA5CLT; NSC-89554; NSC89554; UNII-XJW7YA5CLT; SCHEMBL181579; 3-Methyl-1-indanone, 99%; SCHEMBL20368206; 3-methyl-2,3-dihydro-inden-1-one; AM1094; MFCD00156725; NSC 89554; 3-METHYLINDANONE, (+/-)-; AKOS000249461; AKOS016038081; 1H-Inden-1-one,3-dihydro-3-methyl-; AS-5626; AC-23412; DB-001259; FT-0659583; EN300-66017; H10914; 072M577; F8884-2040; Z335243948
CAS 6072-57-7
PubChem CID 259560
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Indanes
        • Subclass: Indanones
          • Direct Parent: Indanones

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: 146.19 ALogp: 2.0
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.481 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.01 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.933 Plasma Protein Binding (PPB): 75.62%
Volume Distribution (VD): 0.649 Fu: 23.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.904 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.791 CYP2C19-substrate: 0.498
CYP2C9-inhibitor: 0.305 CYP2C9-substrate: 0.483
CYP2D6-inhibitor: 0.047 CYP2D6-substrate: 0.683
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.274

ADMET: Excretion

Clearance (CL): 8.149 Half-life (T1/2): 0.328

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.594 AMES Toxicity: 0.809
Rat Oral Acute Toxicity: 0.272 Maximum Recommended Daily Dose: 0.564
Skin Sensitization: 0.185 Carcinogencity: 0.847
Eye Corrosion: 0.099 Eye Irritation: 0.977
Respiratory Toxicity: 0.71
*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
ENC004792 0.585 D06BYV 0.373
ENC006142 0.548 D03GET 0.367
ENC000973 0.418 D06DLI 0.333
ENC005244 0.413 D0L1WV 0.311
ENC000917 0.405 D08EOD 0.309
ENC000953 0.393 D0D5GG 0.308
ENC004793 0.383 D05EPM 0.304
ENC001319 0.383 D06OMW 0.302
ENC005855 0.367 D0U7GK 0.292
ENC000681 0.364 D02WCI 0.291
*Note: the compound similarity was calculated by RDKIT.