EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

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 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:	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:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001091		0.579			D01ZJK		0.579
ENC001616		0.571			D05OIS		0.486
ENC000023		0.568			D0L1WV		0.368
ENC000012		0.529			D0T3LF		0.357
ENC000204		0.529			D05BMG		0.357
ENC000014		0.486			D0X9RY		0.350
ENC001443		0.479			D0P9AC		0.349
ENC001736		0.463			D0R1CR		0.348
ENC000128		0.447			D00HPK		0.343
ENC000052		0.441			D0U0RZ		0.341

*Note: the compound similarity was calculated by RDKIT.