Natural Product: ENC000642

NPs Basic Information

Download MOL File
Name
2-Pentadecanone
Molecular Formula C15H30O
IUPAC Name*
pentadecan-2-one
SMILES
CCCCCCCCCCCCCC(=O)C
InChI
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
InChIKey
CJPNOLIZCWDHJK-UHFFFAOYSA-N
Synonyms
2-PENTADECANONE; Pentadecan-2-one; 2345-28-0; Methyl tridecyl ketone; Pentadecanone; FEMA No. 3724; CHEBI:89254; B2Q48J997N; UNII-B2Q48J997N; 2-Pentandecanone; EINECS 219-064-8; MFCD00053712; AI3-11706; SCHEMBL336157; 2-PENTADECANONE [FHFI]; 2-Pentadecanone, >=98.5%; CHEMBL3273567; DTXSID6062333; FEMA 3724; 2-Pentadecanone, >=98%, FG; CAA34528; ZINC1850860; 2-Pentadecanone, analytical standard; LMFA12000056; AKOS009157795; AS-56748; CS-0187603; FT-0613261; Pentadecanone; 95%; Methyl n-tridecyl ketone; D92066; A878236; J-015112; Q27161440; SSV
CAS 2345-28-0
PubChem CID 61303
ChEMBL ID CHEMBL3273567
*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: 226.4 ALogp: 6.3
HBD: 0 HBA: 1
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.399

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.7 MDCK Permeability: 0.00001250
Pgp-inhibitor: 0.028 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.604 Plasma Protein Binding (PPB): 98.00%
Volume Distribution (VD): 1.627 Fu: 1.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.498 CYP1A2-substrate: 0.245
CYP2C19-inhibitor: 0.446 CYP2C19-substrate: 0.133
CYP2C9-inhibitor: 0.202 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.173
CYP3A4-inhibitor: 0.18 CYP3A4-substrate: 0.067

ADMET: Excretion

Clearance (CL): 4.262 Half-life (T1/2): 0.309

ADMET: Toxicity

hERG Blockers: 0.188 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.205 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.923 Carcinogencity: 0.053
Eye Corrosion: 0.99 Eye Irritation: 0.931
Respiratory Toxicity: 0.795
*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
ENC000399 0.867 D07ILQ 0.615
ENC000556 0.800 D0Z5SM 0.571
ENC000378 0.800 D05ATI 0.559
ENC000604 0.788 D0O1PH 0.521
ENC000466 0.755 D00AOJ 0.455
ENC000560 0.745 D00FGR 0.446
ENC000422 0.735 D0XN8C 0.425
ENC000265 0.733 D0P1RL 0.415
ENC000495 0.731 D0Z5BC 0.397
ENC000247 0.719 D05QNO 0.388
*Note: the compound similarity was calculated by RDKIT.