Natural Product: ENC000451

NPs Basic Information

Download MOL File
Name
2-Decanone
Molecular Formula C10H20O
IUPAC Name*
decan-2-one
SMILES
CCCCCCCCC(=O)C
InChI
InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
InChIKey
ZAJNGDIORYACQU-UHFFFAOYSA-N
Synonyms
2-Decanone; Decan-2-one; 693-54-9; METHYL OCTYL KETONE; Methyl n-octyl ketone; Octyl methyl ketone; n-C8H17COCH3; GX543OLT0R; CHEMBL47127; CHEBI:77929; 2-Decanone, >=98%; EINECS 211-752-6; UNII-GX543OLT0R; BRN 1747463; MFCD00009571; 2-Decanone, 98%; DSSTox_CID_2104; 2-DECANONE [FHFI]; DSSTox_GSID_22104; 4-01-00-03367 (Beilstein Handbook Reference); SCHEMBL103053; 2-Decanone, analytical standard; DTXSID9022104; FEMA NO. 4271; ZINC2031407; Tox21_303799; BDBM50409665; LMFA12000044; AKOS009158912; NCGC00357084-01; AS-56271; CAS-693-54-9; DB-003265; D1643; FT-0612135; D89897; EN300-170618; A836446; Q20054515
CAS 693-54-9
PubChem CID 12741
ChEMBL ID CHEMBL47127
*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: 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: 156.26 ALogp: 3.7
HBD: 0 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.462 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0.081 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 92.00%
Volume Distribution (VD): 0.849 Fu: 8.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.901 CYP1A2-substrate: 0.789
CYP2C19-inhibitor: 0.491 CYP2C19-substrate: 0.607
CYP2C9-inhibitor: 0.32 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.445
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 6.51 Half-life (T1/2): 0.69

ADMET: Toxicity

hERG Blockers: 0.08 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.106 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.662 Carcinogencity: 0.094
Eye Corrosion: 0.987 Eye Irritation: 0.969
Respiratory Toxicity: 0.208
*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
ENC000265 0.909 D0E4WR 0.444
ENC000454 0.900 D0Z5BC 0.435
ENC000556 0.833 D0XN8C 0.391
ENC000254 0.800 D03ZJE 0.391
ENC000399 0.769 D07ILQ 0.385
ENC000263 0.714 D0AY9Q 0.385
ENC000250 0.700 D05ATI 0.375
ENC000642 0.667 D0O1PH 0.352
ENC000088 0.658 D0FD0H 0.350
ENC000722 0.658 D0O1TC 0.348
*Note: the compound similarity was calculated by RDKIT.