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	4-Carvomenthenol
	Molecular Formula	C10H18O
	IUPAC Name*	4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
	SMILES	CC1=CCC(CC1)(C(C)C)O
	InChI	InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
	InChIKey	WRYLYDPHFGVWKC-UHFFFAOYSA-N
	Synonyms	4-Carvomenthenol; Terpinen-4-ol; 562-74-3; 4-Terpineol; p-Menth-1-en-4-ol; Terpinenol-4; 1-Terpinen-4-ol; 1-p-Menthen-4-ol; Terpene-4-ol; 1-Menthene-4-ol; TERPINENE-4-OL; 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-; 1-para-Menthen-4-ol; Terpinine-4-ol; (+-)-p-Menth-1-en-4-ol; rac Terpinen-4-ol; (+/-)-Terpinen-4-ol; 4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol; 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol; FEMA No. 2248; 4-Methyl-1-(propan-2-yl)cyclohex-3-en-1-ol; (+/-)-4-Terpineol; para-Menth-1-en-4-ol; 1-Methyl-4-isopropyl-1-cyclohexen-4-ol; 4-Methyl-1-isopropyl-3-cyclohexen-1-ol; Terpineol-4; Terpin-4-en-1-ol; (+/-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol; L65MV77ZG6; CHEBI:78884; 4-Terpinenol; 1-isopropyl-4-methylcyclohex-3-enol; MFCD00001562; NSC-147749; 1-isopropyl-4-methylcyclohex-3-en-1-ol; L-4-terpineneol; L-4-terpineol; L-terpinen-4-ol; Terpinenolu-4 [Czech]; Terpinenolu-4; dl-4-Terpineol; 4-Carvomenthenol (natural); NSC 147749; CCRIS 9067; EINECS 209-235-5; EINECS 248-910-9; BRN 1906603; UNII-L65MV77ZG6; Origanol; Terpinen 4-ol; alpha-terpinen-4-ol; alpha -Terpinen-4-ol; 1-Isopropyl-4-methyl-3-cyclohexen-1-ol, (R)-; 1-isopropyl-4-methyl-cyclohex-3-en-1-ol; DSSTox_CID_24824; DSSTox_RID_80505; (1)-1-(Isopropyl)-4-methylcyclohex-3-en-1-ol; 4-TERPINEOL [INCI]; DSSTox_GSID_44824; SCHEMBL22344; 4-06-00-00250 (Beilstein Handbook Reference); TERPINEN-4-OL [FCC]; (-)-p-Menth-1-en-4-ol; CHEMBL507795; 4-CARVOMENTHENOL [FHFI]; DTXSID4044824; FEMA 2248; HSDB 8264; (+/-)-p-Menth-1-en-4-ol; 4-TERPINEOL, (+/-)-; TERPINEN-4-OL,(+/-)-; Tox21_301785; AC1341; NSC147749; s6118; AKOS015903412; CS-W018032; DB12816; HY-W017316; SB44714; 4-Carvomenthenol, >=95%, FCC, FG; NCGC00256250-01; 1-Isopropyl-4-methyl-3-cyclohexen-1-ol; 4-Carvomenthenol, natural, >=95%, FG; AS-56462; CAS-562-74-3; SY012857; DB-066063; FT-0604405; FT-0604437; FT-0619472; M0319; T1993; (-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol; C17073; A918559; Q416114; (-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene; 1-(ISOPROPYL)-4-METHYLCYCLOHEX-3-EN-1-OL; (+/-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene; METHYL-1-(1-METHYLETHYL)-3-CYCLOHEXEN-1-OL; Terpinen 4-ol, primary pharmaceutical reference standard; 3-CYCLOHEXEN-1-OL; 4-METHYL-1-(1-METHYLETHYL)-
	CAS	562-74-3
	PubChem CID	11230
	ChEMBL ID	CHEMBL507795

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Menthane monoterpenoids	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:	154.25	ALogp:	2.2
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.217	MDCK Permeability:	0.00002010
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.547
30% Bioavailability (F30%):	0.093

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.931	Plasma Protein Binding (PPB):	85.34%
Volume Distribution (VD):	1.335	Fu:	18.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.274	CYP1A2-substrate:	0.258
CYP2C19-inhibitor:	0.112	CYP2C19-substrate:	0.846
CYP2C9-inhibitor:	0.058	CYP2C9-substrate:	0.704
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.278
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.261

ADMET: Excretion

Clearance (CL):

14.345

Half-life (T1/2):

0.447

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.05	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.025	Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.456	Carcinogencity:	0.688
Eye Corrosion:	0.109	Eye Irritation:	0.966
Respiratory Toxicity:	0.024

*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
ENC001637		1.000			D06GIP		0.208
ENC001077		0.469			D04CSZ		0.208
ENC003268		0.423			D0P1UX		0.197
ENC005115		0.407			D07QKN		0.196
ENC000520		0.366			D08KVZ		0.194
ENC004025		0.358			D0O3FG		0.188
ENC005252		0.348			D0H1QY		0.184
ENC001824		0.346			D01CKY		0.181
ENC001813		0.346			D0A2AJ		0.179
ENC000588		0.346			D03KEK		0.174

*Note: the compound similarity was calculated by RDKIT.