Natural Product: ENC001726

NPs Basic Information

Download MOL File
Name
cis-3-Hexenyl benzoate
Molecular Formula C13H16O2
IUPAC Name*
[(Z)-hex-3-enyl] benzoate
SMILES
CC/C=C\CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
InChIKey
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
Synonyms
cis-3-Hexenyl benzoate; 25152-85-6; (3Z)-Hex-3-en-1-yl benzoate; [(Z)-hex-3-enyl] benzoate; FEMA No. 3688; (Z)-Hex-3-en-1-yl benzoate; (Z)-3-Hexenyl benzoate; 3-Hexenyl benzoate, (Z)-; Benzoic Acid cis-3-Hexen-1-yl Ester; 3-Hexen-1-ol, 1-benzoate, (3Z)-; 3-Hexen-1-ol, benzoate, (Z)-; 3-Hexenyl benzoate, cis-; 3-Hexenyl benzoate, (3Z)-; (3Z)-3-Hexenyl benzoate; cis-3-Hexen-1-yl Benzoate; (z)-3-hexen-1-yl benzoate; BENZOIC ACID, 3-HEXENYL ESTER, (Z)-; (Z)-Hex-3-enyl benzoate; P4871S0YA9; [(E)-hex-3-enyl] benzoate; EINECS 246-669-4; UNII-P4871S0YA9; AI3-35958; 3Z-Hexenyl Benzoate; cis-Hexenyl-3-benzoate; 3-Hexen-1-ol benzoate; Hex-3(Z)-enyl benzoate; cis-3-HEXENYLBENZOATE; [(Z)-hex-3-enyl]benzoate; DSSTox_CID_27554; DSSTox_RID_82416; DSSTox_GSID_47554; Z-Hex-3-en-1-yl benzoate; SCHEMBL130434; (3Z)-3-Hexenyl benzoate #; (Z)-3-Hexen-1-ol benzoate; (Z)-3-Hexen-1-yl-benzoate; CHEMBL3182851; DTXSID3047554; BCOXBEHFBZOJJZ-ARJAWSKDSA-; FEMA 3688; Benzoic acid cis-3-hexenyl ester; 3-Hexenyl ester(Z)-Benzoic acid; CHEBI:156235; Benzoic acid (Z)-3-hexenyl ester; Benzoic acid cis-3-hexen-1-ylester; Tox21_302663; MFCD00036526; ZINC12402005; NCGC00256635-01; AS-60781; CAS-25152-85-6; B1039; A877690; cis-3-Hexenyl benzoate, >=97%, stabilized, FG; W-107261; Q27286127
CAS 25152-85-6
PubChem CID 5367706
ChEMBL ID CHEMBL3182851
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic 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: 204.26 ALogp: 4.0
HBD: 0 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.412

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.605 MDCK Permeability: 0.00003160
Pgp-inhibitor: 0.004 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.945
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.266 Plasma Protein Binding (PPB): 96.00%
Volume Distribution (VD): 1.207 Fu: 3.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.825
CYP2C19-inhibitor: 0.925 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.486 CYP2C9-substrate: 0.682
CYP2D6-inhibitor: 0.224 CYP2D6-substrate: 0.624
CYP3A4-inhibitor: 0.199 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 9.451 Half-life (T1/2): 0.923

ADMET: Toxicity

hERG Blockers: 0.24 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.883 Carcinogencity: 0.194
Eye Corrosion: 0.059 Eye Irritation: 0.982
Respiratory Toxicity: 0.151
*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
ENC000175 0.609 D0X9RY 0.417
ENC000176 0.577 D0G1VX 0.406
ENC000637 0.519 D0B7OD 0.400
ENC000174 0.511 D01ZJK 0.345
ENC000597 0.455 D0P2GK 0.345
ENC000192 0.447 D0TZ1G 0.343
ENC001012 0.441 D08MRN 0.342
ENC001616 0.429 D00DZN 0.333
ENC000215 0.429 D0Q8ZX 0.333
ENC000598 0.429 D02YPG 0.324
*Note: the compound similarity was calculated by RDKIT.