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	Dihydrocarvone
	Molecular Formula	C10H16O
	IUPAC Name*	2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
	SMILES	CC1CCC(CC1=O)C(=C)C
	InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3
	InChIKey	AZOCECCLWFDTAP-UHFFFAOYSA-N
	Synonyms	Dihydrocarvone; 7764-50-3; (+)-Dihydrocarvone; p-Menth-8-en-2-one; 1,6-Dihydrocarvone; 2-METHYL-5-(1-METHYLETHENYL)CYCLOHEXANONE; 2-methyl-5-prop-1-en-2-ylcyclohexan-1-one; 2-Methyl-5-(Prop-1-En-2-Yl)Cyclohexan-1-One; 8-p-Menthen-2-one; d-Dihydrocarvone; Cyclohexanone, 2-methyl-5-(1-methylethenyl)-; 2-Methyl-5-(1-methylvinyl)cyclohexan-1-one; p-Menth-8(9)-en-2-one; Menth-8-en-2-one; 2-methyl-5-isopropenylcyclohexanone; 5-Isopropenyl-2-methylcyclohexanone; 2-methyl-5-(prop-1-en-2-yl)cyclohexanone; 5948-04-9; EINECS 231-857-0; UNII-YQS5CW1O1J; a dihydrocarvone; an isodihydrocarvone; dextro-dihydrocarvone; Dihydrocarvone, (+)-; 2-Methyl-5-(1-methylethenyl)-Cyclohexanone; YQS5CW1O1J; Cyclohexanone, 2-methyl-5-(1-methylethenyl)-, (2R,5R)-rel-; SCHEMBL309206; (+)-p-Menth-8-en-2-one; CHEBI:23733; FEMA 3565; DTXSID00863556; 3-isopropenyl-6-methylcyclohexanone; BCP30885; MFCD00001636; 5-Isopropenyl-2-methylcyclohexanone #; AKOS015907251; LS-13847; DB-071963; CS-0031698; FT-0624469; FT-0773968; Cyclohexanone,2-methyl-5-(1-methylethenyl)-; C18018; E76541; 2-Methyl-5-(1-methylethenyl)cyclohexanone, 9CI; W-104306; Q27109809; (Z)-dihydrocarvone,cis-2-methyl-5-(1-methylethenyl)-cyclohexanone,cis-p-menth-8-en-2-one
	CAS	7764-50-3
	PubChem CID	24473
	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:	152.23	ALogp:	2.7
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.526

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.384	MDCK Permeability:	0.00002460
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.193
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.984	Plasma Protein Binding (PPB):	53.97%
Volume Distribution (VD):	1.038	Fu:	40.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.121	CYP1A2-substrate:	0.762
CYP2C19-inhibitor:	0.047	CYP2C19-substrate:	0.851
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.569
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.896
CYP3A4-inhibitor:	0.033	CYP3A4-substrate:	0.321

ADMET: Excretion

Clearance (CL):

13.904

Half-life (T1/2):

0.723

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.433
Drug-inuced Liver Injury (DILI):	0.182	AMES Toxicity:	0.037
Rat Oral Acute Toxicity:	0.052	Maximum Recommended Daily Dose:	0.168
Skin Sensitization:	0.084	Carcinogencity:	0.77
Eye Corrosion:	0.373	Eye Irritation:	0.891
Respiratory Toxicity:	0.463

*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
ENC001619		0.489			D0H1QY		0.234
ENC000839		0.489			D05HXX		0.229
ENC000411		0.450			D09NNA		0.217
ENC002219		0.436			D0R7WU		0.212
ENC002100		0.386			D04CSZ		0.208
ENC000194		0.381			D04SFH		0.198
ENC001066		0.366			D0I2SD		0.198
ENC000555		0.366			D0B5LF		0.194
ENC001816		0.349			D0Z8SF		0.191
ENC001284		0.349			D0D2VS		0.184

*Note: the compound similarity was calculated by RDKIT.