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	trans-Piperitol
	Molecular Formula	C10H18O
	IUPAC Name*	(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
	SMILES	CC1=C[C@@H]([C@H](CC1)C(C)C)O
	InChI	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1
	InChIKey	HPOHAUWWDDPHRS-ZJUUUORDSA-N
	Synonyms	trans-Piperitol; (3R,4R)-Piperitol; (+)-trans-Piperitenol; p-Menth-1-en-3-ol, trans-; 16721-39-4; BLT1PGO03M; trans-6-(Isopropyl)-3-methylcyclohex-2-en-1-ol; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-rel-; trans-p-Menth-1-en-3-ol; (1R,6R)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol; F3D9SL651T; E-Piperitol; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, trans-; p-Menth-1-en-3-ol, trans-(+/-)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6R)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R-trans)-; 65733-28-0; Piperitol, trans-; (+-)-trans-Piperitol; UNII-F3D9SL651T; p-Menth-1-en-3-ol, trans-(+-)-; FEMA No. 3179, trans-(+-)-; 6-Isopropyl-3-methyl-2-cyclohexen-1-ol, (E)-; 2-cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-,(1r,6r)-rel-; UNII-BLT1PGO03M; (1R,6R)-6-Isopropyl-3-methylcyclohex-2-enol, rel-; CHEBI:60; (+)-TRANS-PIPERITOL; (1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol; (+/-)-TRANS-PIPERITOL; DTXSID50884933; EINECS 240-777-5; FEMA NO. 3179, TRANS-(+)-; P-MENTH-1-EN-3-OL, TRANS-(+)-; FEMA NO. 3179, TRANS-(+/-)-; C03039; (1r)-trans-6-isopropyl-3-methyl-cyclohex-2-enol; Q27105215
	CAS	16721-39-4
	PubChem CID	85568
	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:	2.1
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:	-4.332	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0	Pgp-substrate:	0.5
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.238
30% Bioavailability (F30%):	0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.34	Plasma Protein Binding (PPB):	94.27%
Volume Distribution (VD):	1.228	Fu:	5.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.371	CYP1A2-substrate:	0.602
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.917
CYP2C9-inhibitor:	0.124	CYP2C9-substrate:	0.868
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.13
CYP3A4-inhibitor:	0.024	CYP3A4-substrate:	0.376

ADMET: Excretion

Clearance (CL):

7.918

Half-life (T1/2):

0.667

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.348
Drug-inuced Liver Injury (DILI):	0.268	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.075	Carcinogencity:	0.041
Eye Corrosion:	0.232	Eye Irritation:	0.967
Respiratory Toxicity:	0.05

*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
ENC000762		1.000			D04CSZ		0.381
ENC000800		0.489			D0O1UZ		0.227
ENC002017		0.469			D0P1FO		0.224
ENC002224		0.458			D06GIP		0.208
ENC000339		0.458			D0P4MT		0.183
ENC000165		0.415			D06PSS		0.177
ENC003093		0.385			D0R2KF		0.176
ENC004025		0.385			D0S0AS		0.171
ENC004312		0.382			D06PTA		0.171
ENC000950		0.381			D04GJN		0.169

*Note: the compound similarity was calculated by RDKIT.