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	Dihydrocarveol
	Molecular Formula	C10H18O
	IUPAC Name*	2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
	SMILES	CC1CCC(CC1O)C(=C)C
	InChI	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3
	InChIKey	KRCZYMFUWVJCLI-UHFFFAOYSA-N
	Synonyms	Dihydrocarveol; 619-01-2; 8-p-Menthen-2-ol; 2-methyl-5-(prop-1-en-2-yl)cyclohexanol; 1,6-Dihydrocarveol; Neodihydrocarveol; Cyclohexanol, 2-methyl-5-(1-methylethenyl)-; 6-Methyl-3-isopropenylcyclohexanol; 2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol; 2-Methyl-5-(1-methylethenyl)cyclohexanol; p-MENTH-8-EN-2-OL; Menth-8-en-2-ol; 5-Isopropenyl-2-methylcyclohexanol; 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol; CYCLOHEXANOL,2-METHYL-5-(1-METHYLETHENYL)-; FEMA No. 2379; EINECS 210-575-1; a dihydrocarveol; 1-Dihydrocarveol; Dihydro carveol neo; Neocarveol, dihydro-; SCHEMBL295511; GTPL6415; (1R,2S,5S)-neodihydrocarveol; CHEBI:50215; DTXSID60862303; 2-methyl-5-isopropenylcyclohexanol; AKOS015906522; SB84645; 2-Methyl-5-(1-propen-2-yl)cyclohexanol; DB-066237; DB-073026; FT-0624953; FT-0690209; FT-0771816; FT-0774461; p-Menth-8-en-2-ol, cis-1,2,trans-1,4-; C18017; Q1225152; 5-Isopropenyl-2-methylcyclohexanol, (1.alpha.,2.alpha.,5.beta.)-; Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1R,2S,5S)-rel-; Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1.alpha.,2.alpha.,5.beta.)-; N-Benzyl-2-[2-methyl-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]acetamide
	CAS	619-01-2
	PubChem CID	12072
	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:	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:	0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.34	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.973	Plasma Protein Binding (PPB):	49.59%
Volume Distribution (VD):	1.197	Fu:	42.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.134	CYP1A2-substrate:	0.685
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.839
CYP2C9-inhibitor:	0.024	CYP2C9-substrate:	0.804
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.879
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.296

ADMET: Excretion

Clearance (CL):

12.601

Half-life (T1/2):

0.367

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.214
Drug-inuced Liver Injury (DILI):	0.045	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.039	Maximum Recommended Daily Dose:	0.065
Skin Sensitization:	0.146	Carcinogencity:	0.449
Eye Corrosion:	0.356	Eye Irritation:	0.945
Respiratory Toxicity:	0.718

*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
ENC001888		0.526			D04CSZ		0.349
ENC001284		0.487			D05HXX		0.229
ENC001295		0.458			D0N6FH		0.214
ENC001816		0.450			D04SFH		0.213
ENC000567		0.450			D0V8HA		0.196
ENC000808		0.429			D00VZZ		0.192
ENC002124		0.396			D04URO		0.190
ENC000839		0.373			D0R7WU		0.189
ENC001619		0.373			D0I2SD		0.183
ENC005497		0.370			D0S3WH		0.181

*Note: the compound similarity was calculated by RDKIT.