Natural Product: ENC001616

NPs Basic Information

Download MOL File
Name
(Z)-Cinnamyl acetate
Molecular Formula C11H12O2
IUPAC Name*
[(Z)-3-phenylprop-2-enyl] acetate
SMILES
CC(=O)OC/C=C\C1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
InChIKey
WJSDHUCWMSHDCR-YVMONPNESA-N
Synonyms
(Z)-Cinnamyl acetate; cis-Cinnamyl acetate; Cinnamyl acetate, (Z)-; 77134-01-1; Cinnamyl acetate cis-form [MI]; F2OM1ON84F; acetic acid cis-cinnamyl ester; 2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-; UNII-F2OM1ON84F; (Z)-Cinnamyl alcohol acetate; SCHEMBL12123424; FEMA 2293; ZINC8616481; (2Z)-3-phenylprop-2-en-1-yl acetate; Q27277546
CAS 77134-01-1
PubChem CID 5315912
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Styrenes
          • Direct Parent: Styrenes

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: 176.21 ALogp: 2.3
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.218 MDCK Permeability: 0.00003470
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.893

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 47.50%
Volume Distribution (VD): 1.639 Fu: 37.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.982 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.27 CYP2C19-substrate: 0.395
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.024
CYP2D6-inhibitor: 0.103 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.099 CYP3A4-substrate: 0.294

ADMET: Excretion

Clearance (CL): 8.342 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.262
Drug-inuced Liver Injury (DILI): 0.831 AMES Toxicity: 0.592
Rat Oral Acute Toxicity: 0.078 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.46 Carcinogencity: 0.566
Eye Corrosion: 0.279 Eye Irritation: 0.984
Respiratory Toxicity: 0.051
*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
ENC001615 0.571 D01ZJK 0.545
ENC000308 0.545 D0L1WV 0.387
ENC001091 0.545 D0X9RY 0.378
ENC000216 0.511 D03KOZ 0.357
ENC000023 0.500 D0R1CR 0.346
ENC000598 0.480 D05OIS 0.333
ENC000012 0.463 D0P2GK 0.333
ENC001443 0.463 D0GY5Z 0.333
ENC001736 0.447 D07ONP 0.327
ENC000175 0.447 D05BMG 0.327
*Note: the compound similarity was calculated by RDKIT.