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	(+)-Menthol
	Molecular Formula	C10H20O
	IUPAC Name*	(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
	SMILES	C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C
	InChI	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
	InChIKey	NOOLISFMXDJSKH-AEJSXWLSSA-N
	Synonyms	(+)-Menthol; 15356-60-2; d-Menthol; (1S,2R,5S)-(+)-Menthol; (1S,2R,5S)-Menthol; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5S)-; (1S,2R,5S)-2-Isopropyl-5-methylcyclohexanol; Hexahydrothymol; Menthol, (+)-; (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol; (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol; Menthol, (1S,3S,4R)-(+)-; C6B1OE8P3W; rac-Menthol; CHEBI:76306; (+)-(1S,2R,5S)-menthol; (+)-(1S,3S,4R)-menthol; 89-78-1; p-Menthan-3-ol; MFCD00062983; (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexanol; (+)-p-Menthan-3-ol; Racemic menthol; 3-p-Menthanol; NSC 2603; Therapeutic mineral ice; Fisherman's friend lozenges; UNII-C6B1OE8P3W; Menthol, cis-1,3,trans-1,4-; Fancol menthol; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-; (DL)-Menthol; EINECS 239-387-8; (.+/-.)-Menthol; (1S)-(+)-menthol; (+/-)-Menthol racemic; MENTHOL, D-; DSSTox_CID_9733; EC 239-387-8; DSSTox_RID_78817; DSSTox_GSID_29733; SCHEMBL521946; GTPL2471; CHEMBL2106989; DTXSID8029733; ZINC967511; (1s, 2r, 5s)-(+)-menthol; Tox21_201043; AKOS006281173; CS-W017993; DB11344; HY-W017277; NCGC00248905-01; NCGC00258596-01; AS-69562; (1S,2R,5S)-(+)-Menthol, 99%; CAS-15356-60-2; M0826; M3170; EN300-92162; A815982; (1S,2R,5S)-2-Isopropyl-5-methylcyclohexan-1-ol; (1S,2R,5S)-5-methyl-2-propan-2-yl-1-cyclohexanol; Q27084428; (1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexan-1-ol; F8889-8741; Z1198149783; 5.alpha.-Methyl-2.beta.-(1.alpha.-methylethyl)cyclohexanol; Cyclohexanol,5-methyl-2-(1-methylethyl)-,(1S,2R,5S)-; 2-Isopropyl-5-methylcyclohexanol, (1.alpha.,2.beta.,5.alpha.)-; 5-Methyl-2-(1-methylethyl)cyclohexanol, (1.alpha.,2.beta.,5.alpha.)-; Cyclohexanol, 2-isopropyl-5-methyl-, (1.alpha.,2.beta.,5.alpha.)-; Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S-(1alpha,2beta,5alpha))-; (+)-Menthol, puriss. p.a., terpene standard for GC, >=99.0% (sum of enantiomers, GC)
	CAS	89-78-1
	PubChem CID	165675
	ChEMBL ID	CHEMBL2106989

*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:	156.26	ALogp:	3.0
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:	0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.429	MDCK Permeability:	0.00002290
Pgp-inhibitor:	0	Pgp-substrate:	0.823
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.839
30% Bioavailability (F30%):	0.739

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.373	Plasma Protein Binding (PPB):	74.19%
Volume Distribution (VD):	1.05	Fu:	20.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.395	CYP1A2-substrate:	0.595
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.899
CYP2C9-inhibitor:	0.092	CYP2C9-substrate:	0.677
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.171
CYP3A4-inhibitor:	0.022	CYP3A4-substrate:	0.31

ADMET: Excretion

Clearance (CL):

11.777

Half-life (T1/2):

0.588

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.104
Drug-inuced Liver Injury (DILI):	0.225	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.081	Maximum Recommended Daily Dose:	0.028
Skin Sensitization:	0.811	Carcinogencity:	0.525
Eye Corrosion:	0.988	Eye Irritation:	0.985
Respiratory Toxicity:	0.873

*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		0.535			D04CSZ		1.000
ENC001908		0.511			D0V8HA		0.220
ENC001888		0.487			D0S0AS		0.200
ENC003125		0.469			D06PTA		0.200
ENC000791		0.432			D03DVJ		0.200
ENC000762		0.381			D04SFH		0.198
ENC000763		0.381			D0N6FH		0.197
ENC003266		0.378			D07QKN		0.196
ENC004915		0.378			D0R2KF		0.194
ENC003087		0.373			D0G3SH		0.191

*Note: the compound similarity was calculated by RDKIT.