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, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-
	Molecular Formula	C10H18O
	IUPAC Name*	(1R,6S)-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-/m0/s1
	InChIKey	HPOHAUWWDDPHRS-UWVGGRQHSA-N
	Synonyms	cis-Piperitol; (+)-cis-Piperitol; 16721-38-3; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-; cis-p-Menth-1-en-3-ol; p-Menth-1-en-3-ol, cis-; (1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol; p-Menth-1-en-3-ol, cis-(+)-; FEMA No. 3179, cis-(+)-; p-Menth-1-en-3-ol, (3R,4S)-; 38KW3EQO0M; cis-6-(Isopropyl)-3-methylcyclohex-2-en-1-ol; (1R,6S)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol; G7666796PG; p-Menth-1-en-3-ol, cis-(+/-)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, cis-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R-cis)-; 34350-53-3; (+/-)-cis-Piperitol; UNII-38KW3EQO0M; d-cis-Piperitol; (Z)-Piperitol; SCHEMBL1301004; UNII-G7666796PG; DTXSID90884932; CHEBI:167403; EINECS 240-775-4; FEMA NO. 3179, CIS-(+/-)-; 6-Isopropyl-3-methyl-2-cyclohexen-1-ol-, cis-; Q63408709; 3-METHYL-6-(1-METHYLETHYL)-2-CYCLOGEXEN-1-OL
	CAS	16721-38-3
	PubChem CID	85567
	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:	-4.28	MDCK Permeability:	0.00001570
Pgp-inhibitor:	0.001	Pgp-substrate:	0.45
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.958
30% Bioavailability (F30%):	0.746

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.52	Plasma Protein Binding (PPB):	92.74%
Volume Distribution (VD):	1.623	Fu:	6.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.384	CYP1A2-substrate:	0.464
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.841
CYP2C9-inhibitor:	0.111	CYP2C9-substrate:	0.829
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.166
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.383

ADMET: Excretion

Clearance (CL):

7.775

Half-life (T1/2):

0.556

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.371
Drug-inuced Liver Injury (DILI):	0.262	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.132	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.088	Carcinogencity:	0.213
Eye Corrosion:	0.06	Eye Irritation:	0.765
Respiratory Toxicity:	0.131

*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
ENC000763		1.000			D04CSZ		0.381
ENC000800		0.489			D0O1UZ		0.227
ENC002227		0.489			D0P1FO		0.224
ENC002017		0.469			D06GIP		0.208
ENC002224		0.458			D0P4MT		0.183
ENC001072		0.458			D06PSS		0.177
ENC000339		0.458			D0R2KF		0.176
ENC002223		0.458			D0S0AS		0.171
ENC000831		0.458			D06PTA		0.171
ENC000165		0.415			D04GJN		0.169

*Note: the compound similarity was calculated by RDKIT.