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	Piperitone
	Molecular Formula	C10H16O
	IUPAC Name*	3-methyl-6-propan-2-ylcyclohex-2-en-1-one
	SMILES	CC1=CC(=O)C(CC1)C(C)C
	InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
	InChIKey	YSTPAHQEHQSRJD-UHFFFAOYSA-N
	Synonyms	PIPERITONE; 89-81-6; 3-Carvomenthenone; p-Menth-1-en-3-one; 6-Isopropyl-3-methylcyclohex-2-enone; 1-p-Menthen-3-one; 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-; 1-Methyl-4-isopropyl-1-cyclohexen-3-one; 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one; DL-Piperitone; 3-methyl-6-propan-2-ylcyclohex-2-en-1-one; 3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one; 1VZ8RG269R; CHEBI:48933; NSC-251528; 6-Isopropyl-3-methyl-2-cyclohexen-1-one; EINECS 201-942-7; NSC 251528; 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-; BRN 1907772; UNII-1VZ8RG269R; AI3-16053; (+-)-Piperitone; PIPERITONE [MI]; PIPERITONE, DL-; EC 201-942-7; 2-Cyclohexen-1-one, dimer; 2-07-00-00075 (Beilstein Handbook Reference); SCHEMBL111913; Piperitone, analytical standard; CHEMBL2252746; DTXSID7052604; FEMA 2910; 2-Cyclohexen-1-one,3-methyl-6-(1-methylethyl)-, (6S)-; NSC1100; FEMA NO. 2910, DL-; HY-N9496; NSC-1100; MFCD00045532; NSC176162; NSC251528; AKOS015840487; NSC-176162; AS-56754; DB-057169; 6-Isopropyl-3-methyl-2-cyclohexen-1-one #; CS-0181935; FT-0631428; FT-0697087; P2355; D92155; EN300-174688; Q2041498; 6-Isopropyl-3-methyl-2-cyclohexen-1-one predominantly
	CAS	89-81-6
	PubChem CID	6987
	ChEMBL ID	CHEMBL2252746

*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:	2.2
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:	0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.362	MDCK Permeability:	0.00002860
Pgp-inhibitor:	0.005	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.151

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.906	Plasma Protein Binding (PPB):	89.34%
Volume Distribution (VD):	1.031	Fu:	10.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.359	CYP1A2-substrate:	0.789
CYP2C19-inhibitor:	0.351	CYP2C19-substrate:	0.93
CYP2C9-inhibitor:	0.212	CYP2C9-substrate:	0.839
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.673
CYP3A4-inhibitor:	0.071	CYP3A4-substrate:	0.603

ADMET: Excretion

Clearance (CL):

5.322

Half-life (T1/2):

0.693

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.158
Drug-inuced Liver Injury (DILI):	0.082	AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.043	Maximum Recommended Daily Dose:	0.081
Skin Sensitization:	0.788	Carcinogencity:	0.612
Eye Corrosion:	0.888	Eye Irritation:	0.981
Respiratory Toxicity:	0.786

*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
ENC001823		0.429			D04CSZ		0.234
ENC000762		0.415			D0H1QY		0.208
ENC000763		0.415			D06GIP		0.208
ENC001837		0.381			D0TY5N		0.200
ENC001817		0.373			D0K7LU		0.200
ENC000802		0.356			D0P4MT		0.200
ENC001824		0.346			D04ATM		0.195
ENC003090		0.346			D09PJX		0.192
ENC002227		0.346			D0Z8SF		0.191
ENC002224		0.346			D06IXT		0.190

*Note: the compound similarity was calculated by RDKIT.