Natural Product: ENC001615

NPs Basic Information

Download MOL File
Name
Cinnamyl alcohol
Molecular Formula C9H10O
IUPAC Name*
(E)-3-phenylprop-2-en-1-ol
SMILES
C1=CC=C(C=C1)/C=C/CO
InChI
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKey
OOCCDEMITAIZTP-QPJJXVBHSA-N
Synonyms
cinnamyl alcohol; 104-54-1; 3-phenylprop-2-en-1-ol; cinnamic alcohol; 3-PHENYL-2-PROPEN-1-OL; 4407-36-7; (E)-3-phenylprop-2-en-1-ol; (E)-cinnamyl alcohol; Styryl carbinol; trans-cinnamyl alcohol; 3-Phenylallyl alcohol; Zimtalcohol; 2-Propen-1-ol, 3-phenyl-; Styrone; Styryl alcohol; Styrylcarbinol; (E)-3-Phenyl-2-propen-1-ol; (2E)-3-phenylprop-2-en-1-ol; FEMA No. 2294; 3-Phenyl-2-propenol; trans-Cinnamyl-alcohol; CHEBI:33227; Phenyl-2-propen-1-ol; 2-Propen-1-ol, 3-phenyl-, (E)-; SS8YOP444F; gamma-Phenylallyl alcohol; CHEMBL324794; Alkohol skoricovy; 1-Phenylprop-1-en-3-ol; (E)-3-phenyl-prop-2-en-1-ol; NSC-8775; NSC-623440; NSC 8775; 3-Fenyl-2-propen-1-ol; Alkohol skoricovy [Czech]; Cinnamic alcohol (natural); CCRIS 3191; HSDB 5011; .gamma.-Phenylallyl alcohol; 3-Fenyl-2-propen-1-ol [Czech]; EINECS 203-212-3; UNII-SS8YOP444F; Propenoic acid, 3-phenyl-, (trans)-; CHEBI:17177; BRN 1903999; Cinnamylalcohol; cinnamyl-alcohol; 2-Propen-y1-ol, 3-phenyl-; AI3-00949; E-cinnamyl alcohol; E-Cinnamic alcohol; NCGC00166097-01; MFCD00002921; (E)-Cinnam Alcohol; trans cinnamyl alcohol; Cinnamyl alcohol purum; 2-Propen-1-ol, 3-phenyl-, (2E)-; Cinnamyl alcohol, 98%; bmse010256; Epitope ID:150920; EC 203-212-3; WLN: Q2U1R; SCHEMBL39219; 1-06-00-00281 (Beilstein Handbook Reference); CINNAMYL ALCOHOL [MI]; CINNAMYL ALCOHOL [FCC]; CINNAMYL ALCOHOL [FHFI]; CINNAMYL ALCOHOL [INCI]; Trans-3-phenylprop-2-en-1-ol; Cinnamyl alcohol, >=98%, FG; NSC8775; trans-3-phenyl-prop-2-en-1-ol; CINNAMYL ALCOHOL [WHO-DD]; (2E)-3-Phenyl-2-propen-1-ol; DTXSID301314144; HY-Y0078; ZINC1529427; BBL027413; BDBM50310446; Cinnamyl alcohol, analytical standard; NSC623440; s5824; STL146348; AKOS005265255; Cinnamyl alcohol, natural, 96%, FG; 1-PHENYL-3-HYDROXY-1-PROPENE; 3-HYDROXY-1-PHENYLPROP-1-ENE; DB14186; BS-14235; Cinnamyl alcohol, purum, >=97.0% (GC); CS-0008356; EN300-19335; A14481; C02394; E75786; EN300-367325; Cinnamyl alcohol, Vetec(TM) reagent grade, 98%; (E)-3-phenyl-2-propen-1-ol(E)-cinnamyl alcohol; A800999; Q204030; SR-01000944721; J-525010; Q-100037; SR-01000944721-1; Z104473562; CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]; CINNAMYL ALCOHOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
CAS 4407-36-7
PubChem CID 5315892
ChEMBL ID CHEMBL324794
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamyl alcohols
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cinnamyl alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 134.17 ALogp: 1.9
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.318 MDCK Permeability: 0.00002140
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.706
30% Bioavailability (F30%): 0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.968 Plasma Protein Binding (PPB): 76.59%
Volume Distribution (VD): 1.038 Fu: 19.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.926 CYP1A2-substrate: 0.25
CYP2C19-inhibitor: 0.136 CYP2C19-substrate: 0.413
CYP2C9-inhibitor: 0.039 CYP2C9-substrate: 0.857
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.513
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.261

ADMET: Excretion

Clearance (CL): 9.27 Half-life (T1/2): 0.858

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.61 AMES Toxicity: 0.091
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.928 Carcinogencity: 0.581
Eye Corrosion: 0.889 Eye Irritation: 0.995
Respiratory Toxicity: 0.042
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.