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	(1r,4r)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
	Molecular Formula	C10H16O
	IUPAC Name*	(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
	SMILES	CC(=C)[C@@H]1CC[C@@](C=C1)(C)O
	InChI	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m0/s1
	InChIKey	MKPMHJQMNACGDI-UWVGGRQHSA-N
	Synonyms	52154-82-2; 7212-40-0; (1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol; (1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol; (+)-trans-p-Mentha-2,8-dien-1-ol; (1R,4R)-p-Mentha-2,8-dien-1-ol; (1R-TRANS) 1-METHYL-4-(1-METHYLETHENYL)-2-CYCLOHEXENE-1-OL; R1AUQ945JN; 7K859030EU; trans-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol; (1R,4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-enol; 4-Isopropenyl-1-methyl-cyclohex-2-en-1-ol, (1R,4R), rel-; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1R,4R)-; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1R,4R)-rel-; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1R-trans)-; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, trans-; (1R,4R)-1-methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol; rel-(1R,4R)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol; cis-p-Mentha-2,8-dien-1-ol; UNII-R1AUQ945JN; (Z)-p-Mentha-2,8-dien-1-ol; UNII-7K859030EU; p-Mentha-2,8-dien-1-alpha-ol; EINECS 230-595-4; FEMA No. 4411, trans-(+-)-; (+-)-trans-p-Mentha-2,8-dien-1-ol; 2,8-P-Menthadien-1-ol, trans-(+-)-; cis-2,8-Menthadien-1-ol; SCHEMBL1114908; trans-1-Methyl-4-(1-methylvinyl)cyclohex-2-en-1-ol; cis-p-Mentha-2,8-diene-1-ol; CHEBI:171978; (1R,4R)-1-methyl-4-(1-methylvinyl)-cyclohex-2-ene-1-ol; DTXSID401301235; p-Menth-2,8-dien-1-ol, cis-; p-Mentha-2,8-dien-1-ol, cis-; ZINC5158342; MFCD08460037; AKOS006288261; Mentha-2,8-dien-1-ol, para, cis-; (1R,4R)-p-Mentha-5,8-diene-1-ol; FEMA NO. 4411, TRANS-(+)-; P-MENTHA-2,8-DIEN-1-.ALPHA.-OL; P-MENTHA-2,8-DIEN-1-OL, TRANS-; 2,8-P-MENTHADIEN-1-OL, TRANS-(+)-; P-MENTHA-2,8-DIEN-1-OL, (1R,4R)-; 2,8-P-MENTHADIEN-1-OL, TRANS-(+/-)-; 4-Isopropenyl-1-methyl-2-cyclohexen-1-ol-, cis; P-MENTHA-2,8-DIEN-1-OL, TRANS-(+/-)-; (1R,4R)-4-Isopropenyl-1-methyl-2-cyclohexen-1-ol; 1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol, cis-; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl), cis; (1R,4R)-4-ISOPROPENYL-1-METHYL-CYCLOHEX-2-EN-1-OL, (E)-; (+/-)-(1R,4R)-4-ISOPROPENYL-1-METHYL-CYCLOHEX-2-EN-1-OL, (E)-
	CAS	52154-82-2
	PubChem CID	111274
	ChEMBL ID	NA

*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:	152.23	ALogp:	2.4
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:	0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.301	MDCK Permeability:	0.00002380
Pgp-inhibitor:	0.001	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.942	Plasma Protein Binding (PPB):	64.63%
Volume Distribution (VD):	1.435	Fu:	44.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.139	CYP1A2-substrate:	0.826
CYP2C19-inhibitor:	0.155	CYP2C19-substrate:	0.849
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.544
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.489
CYP3A4-inhibitor:	0.233	CYP3A4-substrate:	0.31

ADMET: Excretion

Clearance (CL):

4.104

Half-life (T1/2):

0.752

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.068
Drug-inuced Liver Injury (DILI):	0.041	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.041
Skin Sensitization:	0.061	Carcinogencity:	0.152
Eye Corrosion:	0.927	Eye Irritation:	0.989
Respiratory Toxicity:	0.039

*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
ENC000872		0.487			D07QKN		0.220
ENC002264		0.487			D0P0HT		0.188
ENC002860		0.366			D0H1QY		0.184
ENC001835		0.349			D04GJN		0.183
ENC005066		0.276			D0K7LU		0.182
ENC002124		0.276			D0O1UZ		0.179
ENC002051		0.276			D0F1UL		0.177
ENC005497		0.276			D0IL7L		0.176
ENC003085		0.275			D06AEO		0.176
ENC002073		0.273			D0D1SG		0.176

*Note: the compound similarity was calculated by RDKIT.