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	2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
	Molecular Formula	C10H18O
	IUPAC Name*	(1R,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol
	SMILES	CC(C)[C@@H]1CC[C@@](C=C1)(C)O
	InChI	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1
	InChIKey	IZXYHAXVIZHGJV-UWVGGRQHSA-N
	Synonyms	2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-; 29803-81-4; trans-4-(Isopropyl)-1-methylcyclohex-2-en-1-ol; cis-p-menth-2-en-1-ol; 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, (1R,4S)-rel-; 4-Isopropyl-1-methyl-2-cyclohexen-1-ol; EINECS 249-859-5; trans-p-Menth-2-enol; t-p-Menth-2-en-1-ol; trans-p-2-Menthen-1-ol; trans-p-Ment-2-en-1-ol; (E)-p-2-Menthen-1-ol; trans-p-Menth-2-ene-1-ol; trans-p-Mentha-2-en-1-ol; (E)-p-menth-2-en-1-ol; p-Menth-2-en-1-ol, trans; trans-para-Menth-2-en-1-ol; (E)-p-Mentha-2-en-1-ol; trans-para-Menth-2-ene-1-ol; (1R,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol; Menth-2-en-1-ol (trans-p); Menth-2-en-1-ol- trans-para; SCHEMBL4978490; trans-1-Methyl-4-(1-methylethyl)-2-cyclohexen-1-ol; (1r,4s)-p-menth-2-en-1-ol; ZINC6036018; (1R,4S)-4-Isopropyl-1-methylcyclohex-2-enol; 1-Methyl-4-(methylethyl)-(E)-2-cyclohexenol; 4-Isopropyl-1-methyl-2-cyclohexen-1-ol, (E)-; trans-2-Cyclohexene-1-ol-1-methyl-4(1-methylethyl)
	CAS	29803-81-4
	PubChem CID	122484
	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:	154.25	ALogp:	2.3
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:	-4.139	MDCK Permeability:	0.00002470
Pgp-inhibitor:	0	Pgp-substrate:	0.045
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.07

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.918	Plasma Protein Binding (PPB):	81.49%
Volume Distribution (VD):	1.169	Fu:	17.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.223	CYP1A2-substrate:	0.766
CYP2C19-inhibitor:	0.179	CYP2C19-substrate:	0.863
CYP2C9-inhibitor:	0.085	CYP2C9-substrate:	0.26
CYP2D6-inhibitor:	0.019	CYP2D6-substrate:	0.194
CYP3A4-inhibitor:	0.384	CYP3A4-substrate:	0.458

ADMET: Excretion

Clearance (CL):

7.562

Half-life (T1/2):

0.542

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.111	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.063	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.142	Carcinogencity:	0.421
Eye Corrosion:	0.94	Eye Irritation:	0.984
Respiratory Toxicity:	0.02

*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
ENC002264		1.000			D04CSZ		0.261
ENC000852		0.487			D07QKN		0.245
ENC000383		0.400			D0H1QY		0.208
ENC001292		0.349			D0K7LU		0.200
ENC003266		0.348			D01CKY		0.195
ENC004915		0.348			D05GKD		0.188
ENC002065		0.333			D06GIP		0.184
ENC000196		0.333			D08KVZ		0.176
ENC000653		0.318			D0P0HT		0.174
ENC001281		0.311			D0V8HA		0.173

*Note: the compound similarity was calculated by RDKIT.