Natural Product: ENC000644

NPs Basic Information

Download MOL File
Name
Cyclohexyl propionate
Molecular Formula C9H16O2
IUPAC Name*
cyclohexyl propanoate
SMILES
CCC(=O)OC1CCCCC1
InChI
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey
MAMMVUWCKMOLSG-UHFFFAOYSA-N
Synonyms
CYCLOHEXYL PROPIONATE; 6222-35-1; Cyclohexyl propanoate; Propionic acid cyclohexyl ester; Propanoic acid, cyclohexyl ester; cyclohexylpropionate; Propionic acid, cyclohexyl ester; FEMA No. 2354; AI3-17708; Cyclohexyl n-propionate; 7697L79NDU; NSC-11770; UNII-7697L79NDU; EINECS 228-303-5; Cyclohexyl=propionate; starbld0016573; SCHEMBL183236; Cyclohexyl propionate, >=99%; FEMA 2354; DTXSID20211277; CHEBI:171769; NSC11770; ZINC1718570; CYCLOHEXYL PROPIONATE [FHFI]; MFCD00046352; NSC 11770; AKOS015961893; BS-23511; DB-054097; FT-0624199; P0504; D91966; 1H-Indazole-3-carboxylicacid, 6-bromo-, methyl ester; Q27266471
CAS 6222-35-1
PubChem CID 61375
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic acid esters

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: 156.22 ALogp: 2.4
HBD: 0 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.407 MDCK Permeability: 0.00003810
Pgp-inhibitor: 0.303 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.039
30% Bioavailability (F30%): 0.885

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.958 Plasma Protein Binding (PPB): 83.58%
Volume Distribution (VD): 0.743 Fu: 20.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.412 CYP1A2-substrate: 0.166
CYP2C19-inhibitor: 0.172 CYP2C19-substrate: 0.136
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.473
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.113
CYP3A4-inhibitor: 0.105 CYP3A4-substrate: 0.22

ADMET: Excretion

Clearance (CL): 9.601 Half-life (T1/2): 0.681

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.193 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.153
Skin Sensitization: 0.915 Carcinogencity: 0.436
Eye Corrosion: 0.969 Eye Irritation: 0.982
Respiratory Toxicity: 0.201
*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
ENC000492 0.372 D03DVJ 0.348
ENC001283 0.362 D04JPJ 0.327
ENC001306 0.333 D04URO 0.315
ENC001222 0.327 D08MRN 0.303
ENC001169 0.318 D07XJM 0.288
ENC000183 0.297 D07GRH 0.281
ENC001167 0.283 D0R7WU 0.275
ENC005521 0.277 D0Y3ME 0.264
ENC002063 0.275 D0D1MA 0.263
ENC002200 0.271 D0J0ZS 0.255
*Note: the compound similarity was calculated by RDKIT.