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	Propanoic acid, 2-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2S)-
	Molecular Formula	C13H24O3
	IUPAC Name*	[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxypropanoate
	SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H](C)O)C(C)C
	InChI	InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1
	InChIKey	UJNOLBSYLSYIBM-NOOOWODRSA-N
	Synonyms	61597-98-6; l-Menthyl lactate; L-Menthyl l-lactate; L-Menthyl (S)-lactate; Menthyl lactate [Mart.]; L-Menthyl lactate [FHFI]; (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (S)-2-Hydroxypropionate; MENTHYL LACTATE; FEMA No. 3748; 2S-(1R,2S,5R)-menthyl lactate; Propanoic acid, 2-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2S)-; 2BF9E65L7I; (S)-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2-hydroxypropanoate; (-)-menthyl lactate; UNII-2BF9E65L7I; EC 612-179-8; SCHEMBL111620; (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (R)-2-Hydroxypropionate; MENTHYL LACTATE [INCI]; MENTHYL LACTATE, (-)-; MENTHYL LACTATE [WHO-DD]; DTXSID301036338; 59259-38-0; ZINC4025995; MFCD27977194; [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxypropanoate; AS-56902; Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1R-(1alpha(S),2beta,5alpha))-; CS-0154344; I0889; D91210; Lactic acid (1R,3R,4S)-p-menthane-3-yl ester; Q27254517; (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (S)-2-hydroxypropanoate; (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate; (S)-2-Hydroxypropionic Acid (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl Ester; PROPANOIC ACID, 2-HYDROXY-, 5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER, (1R-(1.ALPHA.(S),2.BETA.,5.ALPHA.))-
	CAS	61597-98-6
	PubChem CID	7076215
	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:	228.33	ALogp:	3.3
HBD:	1	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.755

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.529	MDCK Permeability:	0.00001580
Pgp-inhibitor:	0.001	Pgp-substrate:	0.17
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.176
30% Bioavailability (F30%):	0.108

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.302	Plasma Protein Binding (PPB):	93.72%
Volume Distribution (VD):	1.328	Fu:	6.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.048	CYP1A2-substrate:	0.225
CYP2C19-inhibitor:	0.051	CYP2C19-substrate:	0.907
CYP2C9-inhibitor:	0.185	CYP2C9-substrate:	0.301
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.365
CYP3A4-inhibitor:	0.044	CYP3A4-substrate:	0.362

ADMET: Excretion

Clearance (CL):

7.473

Half-life (T1/2):

0.805

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.602
Drug-inuced Liver Injury (DILI):	0.638	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.038	Maximum Recommended Daily Dose:	0.075
Skin Sensitization:	0.681	Carcinogencity:	0.127
Eye Corrosion:	0.566	Eye Irritation:	0.943
Respiratory Toxicity:	0.781

*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
ENC000578		0.717			D04CSZ		0.511
ENC000950		0.511			D06PTA		0.267
ENC003125		0.393			D0S0AS		0.267
ENC004004		0.343			D05VQI		0.260
ENC003050		0.338			D07CNL		0.256
ENC000791		0.320			D0O5SZ		0.244
ENC003087		0.317			D06WTZ		0.232
ENC001888		0.315			D03KYG		0.228
ENC005678		0.304			D0R7WU		0.226
ENC005679		0.296			D02RQU		0.218

*Note: the compound similarity was calculated by RDKIT.