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	Homovanillyl alcohol
	Molecular Formula	C9H12O3
	IUPAC Name*	4-(2-hydroxyethyl)-2-methoxyphenol
	SMILES	COC1=C(C=CC(=C1)CCO)O
	InChI	InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
	InChIKey	XHUBSJRBOQIZNI-UHFFFAOYSA-N
	Synonyms	Homovanillyl alcohol; 2380-78-1; 4-Hydroxy-3-methoxyphenethanol; 4-(2-Hydroxyethyl)-2-methoxyphenol; 3-METHOXY-4-HYDROXYPHENYLETHANOL; 4-(2-Hydroxyethyl)guaiacol; MOPET; Guaiacyl ethanol; 4-Hydroxy-3-methoxyphenethyl alcohol; Benzeneethanol, 4-hydroxy-3-methoxy-; (4-Hydroxy-3-methoxyphenyl)ethanol; 2-(4-Guaiacyl)-ethanol; 4-(2-hydroxyethyl)-2-methoxy-phenol; 4-Hydroxy-3-methoxyphenylethyl alcohol; 9A7EE8MS6A; 2-(4-Hydroxy-3-methoxyphenyl)-ethanol; UNII-9A7EE8MS6A; Vanillylmethanol; Homovanillin alcohol; EINECS 219-175-1; Homovanilline alcohol; Homovanillyl alcohol, 99%; SCHEMBL43681; CHEMBL3747068; XHUBSJRBOQIZNI-UHFFFAOYSA-; DTXSID40178494; 4-Hydroxy-3-methoxybenzeneethanol; CHEBI:173769; ZINC388293; 4-Hydroxy-3-methoxy-Benzeneethanol; BCP30361; HY-N7513; MFCD00002903; AKOS003382015; CCG-356420; FS-3438; 4-(2-Hydroxyethyl)-2-methoxyphenol #; DB-046251; CS-0131118; FT-0634232; D95086; EN300-1250800; 380H781; A816914; J-015221; Q5891855; 4-Hydroxy-3-methoxyphenethanol pound>>4-(2-Hydroxyethyl)-2-methoxyphenol; VTL
	CAS	2380-78-1
	PubChem CID	16928
	ChEMBL ID	CHEMBL3747068

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Methoxyphenols Direct Parent: Methoxyphenols	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:	168.19	ALogp:	0.5
HBD:	2	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.7	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.716

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.288	MDCK Permeability:	0.00001570
Pgp-inhibitor:	0.001	Pgp-substrate:	0.039
Human Intestinal Absorption (HIA):	0.02	20% Bioavailability (F20%):	0.168
30% Bioavailability (F30%):	0.331

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.121	Plasma Protein Binding (PPB):	31.66%
Volume Distribution (VD):	1.235	Fu:	43.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.611	CYP1A2-substrate:	0.882
CYP2C19-inhibitor:	0.155	CYP2C19-substrate:	0.7
CYP2C9-inhibitor:	0.043	CYP2C9-substrate:	0.852
CYP2D6-inhibitor:	0.081	CYP2D6-substrate:	0.878
CYP3A4-inhibitor:	0.067	CYP3A4-substrate:	0.296

ADMET: Excretion

Clearance (CL):

12.615

Half-life (T1/2):

0.901

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.094
Drug-inuced Liver Injury (DILI):	0.046	AMES Toxicity:	0.177
Rat Oral Acute Toxicity:	0.026	Maximum Recommended Daily Dose:	0.051
Skin Sensitization:	0.773	Carcinogencity:	0.355
Eye Corrosion:	0.776	Eye Irritation:	0.988
Respiratory Toxicity:	0.049

*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
ENC000095		0.610			D0T7OW		0.465
ENC000325		0.553			D0E9CD		0.400
ENC000777		0.545			D03LGG		0.382
ENC000172		0.538			D0U5CE		0.382
ENC000296		0.512			D0U0OT		0.377
ENC000068		0.500			D0Q9ON		0.342
ENC000027		0.500			D0Y6KO		0.339
ENC000756		0.488			D0BA6T		0.333
ENC001056		0.477			D08HVR		0.321
ENC000350		0.452			D0P7JZ		0.316

*Note: the compound similarity was calculated by RDKIT.