Natural Product: ENC001668

NPs Basic Information

Download MOL File
Name
3-Decen-2-one
Molecular Formula C10H18O
IUPAC Name*
(E)-dec-3-en-2-one
SMILES
CCCCCC/C=C/C(=O)C
InChI
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
InChIKey
JRPDANVNRUIUAB-CMDGGOBGSA-N
Synonyms
3-Decen-2-one; 10519-33-2; dec-3-en-2-one; Heptylidene acetone; (E)-dec-3-en-2-one; Oenanthylidene acetone; Trans-3-decen-2-one; (E)-3-Decen-2-one; 18402-84-1; (3E)-Dec-3-en-2-one; 3-Decen-2-one, (E)-; FEMA No. 3532; 3-Decen-2-one, (3E)-; Z22804BQXD; EINECS 234-059-0; Enanthylidene acetone; (3E)-3-Decen-2-one; UNII-Z22804BQXD; trans-Decen-2-al; SCHEMBL120780; CHEMBL206566; 3-DECEN-2-ONE [FHFI]; DTXSID201315551; ZINC1850723; MFCD00015700; (3E)-3-DECEN-2-ONE [MI]; AS-40174; CS-0440272; D1933; A905941; Q27294888; 3-Decen-2-one, predominantly trans, >=97%, stabilized, FG
CAS 18402-84-1
PubChem CID 5363233
ChEMBL ID CHEMBL206566
*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: Enones

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: 154.25 ALogp: 3.4
HBD: 0 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.347 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.002 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.065

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 89.86%
Volume Distribution (VD): 0.606 Fu: 14.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.894 CYP1A2-substrate: 0.746
CYP2C19-inhibitor: 0.433 CYP2C19-substrate: 0.478
CYP2C9-inhibitor: 0.256 CYP2C9-substrate: 0.915
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.695
CYP3A4-inhibitor: 0.081 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 9.017 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.019
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.872 Carcinogencity: 0.524
Eye Corrosion: 0.991 Eye Irritation: 0.987
Respiratory Toxicity: 0.032
*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
ENC001587 0.658 D0UE9X 0.338
ENC001588 0.568 D0O1TC 0.329
ENC001598 0.568 D0O1PH 0.315
ENC000254 0.543 D0AY9Q 0.309
ENC001683 0.529 D0N3NO 0.300
ENC001599 0.525 D01QLH 0.300
ENC001684 0.525 D0Z5BC 0.294
ENC000454 0.500 D0FD0H 0.286
ENC001601 0.488 D0OR6A 0.276
ENC004479 0.488 D06FEA 0.269
*Note: the compound similarity was calculated by RDKIT.