Natural Product: ENC000779

NPs Basic Information

Download MOL File
Name
1-Phenylpentan-3-one
Molecular Formula C11H14O
IUPAC Name*
1-phenylpentan-3-one
SMILES
CCC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C11H14O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
GLVAUXMKXKUEEA-UHFFFAOYSA-N
Synonyms
1-Phenylpentan-3-one; 1-Phenyl-3-pentanone; 20795-51-1; 1-Phenyl-pentan-3-one; 3-Pentanone, 1-phenyl-; AI3-21915; VEP8CR4F7Z; EINECS 244-045-6; 5phenylpentan-3-one; UNII-VEP8CR4F7Z; SCHEMBL1874; DTXSID10174882; ACT05705; ZINC2166503; MFCD00027025; AKOS009389875; DB-045375; CS-0245904; FT-0638048; EN300-313191; (4-ETHYL-BIPHENYL-4-YLMETHYL)-HYDRAZINE; 795P511; A814906
CAS 20795-51-1
PubChem CID 88701
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 162.23 ALogp: 2.3
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.401 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.04 Pgp-substrate: 0.118
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 77.96%
Volume Distribution (VD): 1.183 Fu: 11.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.795 CYP1A2-substrate: 0.797
CYP2C19-inhibitor: 0.513 CYP2C19-substrate: 0.305
CYP2C9-inhibitor: 0.102 CYP2C9-substrate: 0.276
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.641
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.32

ADMET: Excretion

Clearance (CL): 8.903 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.063 Human Hepatotoxicity (H-HT): 0.198
Drug-inuced Liver Injury (DILI): 0.145 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.072
Skin Sensitization: 0.347 Carcinogencity: 0.084
Eye Corrosion: 0.273 Eye Irritation: 0.974
Respiratory Toxicity: 0.122
*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
ENC000004 0.667 D0P2GK 0.605
ENC000597 0.651 D00DZN 0.511
ENC000217 0.622 D0P9AC 0.500
ENC000596 0.581 D05OIS 0.462
ENC000693 0.581 D0R1CR 0.457
ENC000216 0.581 D0T3LF 0.442
ENC000215 0.578 D05BMG 0.442
ENC000598 0.578 D07ONP 0.429
ENC000218 0.550 D0U0RZ 0.422
ENC000203 0.541 D0R0UJ 0.417
*Note: the compound similarity was calculated by RDKIT.