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	Carvone
	Molecular Formula	C10H14O
	IUPAC Name*	2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
	SMILES	CC1=CCC(CC1=O)C(=C)C
	InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
	InChIKey	ULDHMXUKGWMISQ-UHFFFAOYSA-N
	Synonyms	CARVONE; 99-49-0; 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone; Karvon; dl-Carvone; 1-Carvone; p-Mentha-6,8-dien-2-one; 2-Methyl-5-isopropenyl-2-cyclohexenone; Carvone [ISO]; D-Cavone; 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one; 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-; 6,8(9)-p-Menthadien-2-one; 2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one; NCI-C55867; 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one; (+/-)-carvone; 6,8-p-Menthadien-2-one; 75GK9XIA8I; p-Mentha-6,8-dien-2-one, (R)-(-)-; 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-; CHEBI:38265; p-mentha-1(6),8-dien-2-one; NSC6275; NSC-6275; 2-Methyl-5-(1-methylethenyl)-2-cyclohexene-1-one; MFCD00062996; Carvone 100 microg/mL in Acetonitrile; Carvone (natural); l-6,8(9)-p-Menthadien-2-one; FEMA Number 2249; 6,8-p-Menthadien-2-on; limonen-6-one; d-p-Mentha-1(6),8-dien-2-one; FEMA No. 2249; HSDB 707; (+-)-Carvone; NSC 6275; EINECS 202-759-5; UNII-75GK9XIA8I; delta(sup 6,8)-(9)-terpadienone-2; BRN 1364206; Carvon; a carvone; AI3-08877; MFCD00001578; MFCD00062997; d-p-Mentha-6,8,(9)-dien-2-one; .alpha.-Carvone; delta-1-Methyl-4-isopropenyl-6-cyclohexen-2-one; 5-isopropenyl-2-methylcyclohex-2-en-1-one; CARVONE [HSDB]; CARVONE [INCI]; CARVONE [MI]; CARVONE, DL-; 5-isopropenyl-2-methyl-cyclohex-2-en-1-one; 2-Methyl-5-(1-propen-2-yl)-2-cyclohexenone; DSSTox_CID_27426; DSSTox_RID_82339; NCIOpen2_001348; (RS)-5-isopropenyl-2-methylcyclohex-2-en-1-one; DSSTox_GSID_47426; SCHEMBL39408; 4-07-00-00316 (Beilstein Handbook Reference); CARVONE DL-FORM [MI]; CHEMBL15676; CARVONE, (+-)-; CARVONE, (+/-)-; DTXSID8047426; AMY4152; HMS1789N08; NSC93738; Tox21_302547; BBL010103; NSC-93738; STK801456; AKOS000121377; AKOS016843655; CAS-99-49-0; NCGC00256915-01; WLN: L6V BUTJ B1 EY1 & U1; .delta.(sup 6,8)-(9)-Terpadienone-2; AS-10471; NCI60_008753; SY010704; SY012922; SY274718; 2-Methyl-5-isopropenyl-2-cyclohexen-1-one; DB-054736; CS-0033814; FT-0600385; FT-0605067; FT-0658046; EN300-16634; FEMA NO. 2249, (+/-)-; O10834; (-)-2-Methyl-5-isopropenyl-2-cyclohexen-1-one; A858458; Q416800; .delta.-1-Methyl-4-isopropenyl-6-cyclohexen-2-one; 5-Isopropenyl-2-methyl-2-cyclohexen-1-one, (R)-; W-100036; 2-methyl-5-(1-methyl-1-ethenyl)-2-cyclohexen-1-one
	CAS	99-49-0
	PubChem CID	7439
	ChEMBL ID	CHEMBL15676

*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:	150.22	ALogp:	2.4
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:	0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.366	MDCK Permeability:	0.00002790
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.99	Plasma Protein Binding (PPB):	52.96%
Volume Distribution (VD):	0.84	Fu:	39.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.126	CYP1A2-substrate:	0.816
CYP2C19-inhibitor:	0.051	CYP2C19-substrate:	0.824
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.211
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.734
CYP3A4-inhibitor:	0.1	CYP3A4-substrate:	0.291

ADMET: Excretion

Clearance (CL):

13.606

Half-life (T1/2):

0.766

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.046
Drug-inuced Liver Injury (DILI):	0.455	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.061	Maximum Recommended Daily Dose:	0.032
Skin Sensitization:	0.041	Carcinogencity:	0.432
Eye Corrosion:	0.832	Eye Irritation:	0.912
Respiratory Toxicity:	0.694

*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
ENC001837		0.487			D0Z8SF		0.217
ENC001066		0.474			D0A2AJ		0.197
ENC000555		0.474			D0H1QY		0.184
ENC002219		0.436			D0H6VY		0.182
ENC002276		0.391			D0O1UZ		0.179
ENC000567		0.381			D06XWB		0.179
ENC001439		0.380			D0K0EK		0.173
ENC000369		0.372			D0N0OU		0.170
ENC002100		0.356			D0CT4D		0.169
ENC001829		0.321			D04GJN		0.169

*Note: the compound similarity was calculated by RDKIT.