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	Pulegone
	Molecular Formula	C10H16O
	IUPAC Name*	(5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
	SMILES	C[C@@H]1CCC(=C(C)C)C(=O)C1
	InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
	InChIKey	NZGWDASTMWDZIW-MRVPVSSYSA-N
	Synonyms	Pulegone; (+)-Pulegone; 89-82-7; (R)-Pulegone; d-Pulegone; (R)-(+)-Pulegone; (+)-(R)-Pulegone; Pulegon; (1R)-(+)-p-Menth-4(8)-en-3-one; R-(+)-Pulegone; Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (5R)-; Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (R)-; NSC 15334; 3-Methyl-6-isopropylidenecyclohexanone; p-MENTH-4(8)-EN-3-ONE, (R)-(+)-; (5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one; 5-Methyl-2-(1-methylethylidene)cyclohexanone, (R)-; (R)-2-Isopropylidene-5-methylcyclohexanone; CHEBI:35596; 1beta-p-menth-4(8)-en-3-one; 4LF2673R3G; (+)-4(8)-Para-menthen-3-one; (R)-p-Menth-4(8)-en-3-one; (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one; (5R)-2-isopropylidene-5-methylcyclohexanone; Pulegone, d-; (R)-5-methyl-2-(propan-2-ylidene)cyclohexanone; Pulegone (natural); FEMA No. 2963; CCRIS 5746; PULEGONE, (D); 4(8)-p-Menthen-3-one, delta-; (5R)-5-methyl-2-(propan-2-ylidene)cyclohexanone; EINECS 201-943-2; UNII-4LF2673R3G; AI3-11218; MFCD00063000; NSC-15334; HSDB 8146; Pulegone,(S); (+)-1-Methyl-4-isopropylidene-3-cyclohexanone; PULEGONE [FHFI]; PULEGONE [IARC]; PULEGONE [MI]; (1R)-PULEGONE; DSSTox_CID_5975; bmse000839; (R)-Pulegone - 90%; DSSTox_RID_77978; DSSTox_GSID_25975; SCHEMBL38305; delta-4,8-para-menthen-3-one; CHEMBL2924219; DTXSID2025975; FEMA 2963; (R)-(+)-Pulegone, 97%; Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (theta)-; (+)-Pulegone, analytical standard; HY-N1500; ZINC5735752; (R)-(+)-Pulegone, >=90%; Tox21_200206; BBL033995; s9140; STK801810; AKOS005622693; CCG-266234; LMPR0102090025; CAS-89-82-7; NCGC00257760-01; AS-18103; XP164793; 4(8)-p-Menthen-3-one, (R)-(+)-; (R)-(+)-Pulegone, 85%, technical grade; CS-0017045; FT-0604434; P2331; (5R)-2-isopropylidene-5-methyl-cyclohexanone; (R)-(+)-P-MENTH-4(8)-EN-3-ONE; (R)-(+)-Pulegone 1000 microg/mL in Hexane; A14353; C09893; EN300-220670; Q413816; W-100358; (+)-Pulegone, primary pharmaceutical reference standard; Z1255364872
	CAS	89-82-7
	PubChem CID	442495
	ChEMBL ID	CHEMBL2924219

*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:	2.8
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.533	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.03	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.288
30% Bioavailability (F30%):	0.026

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.555	Plasma Protein Binding (PPB):	85.85%
Volume Distribution (VD):	0.759	Fu:	23.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.774	CYP1A2-substrate:	0.865
CYP2C19-inhibitor:	0.61	CYP2C19-substrate:	0.871
CYP2C9-inhibitor:	0.245	CYP2C9-substrate:	0.46
CYP2D6-inhibitor:	0.193	CYP2D6-substrate:	0.368
CYP3A4-inhibitor:	0.024	CYP3A4-substrate:	0.357

ADMET: Excretion

Clearance (CL):

10.087

Half-life (T1/2):

0.707

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.184
Drug-inuced Liver Injury (DILI):	0.241	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.869	Maximum Recommended Daily Dose:	0.552
Skin Sensitization:	0.869	Carcinogencity:	0.798
Eye Corrosion:	0.763	Eye Irritation:	0.97
Respiratory Toxicity:	0.952

*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
ENC000965		0.385			D0H1QY		0.261
ENC001047		0.333			D0Z8SF		0.244
ENC000832		0.333			D04CSZ		0.208
ENC001046		0.333			D0I2SD		0.198
ENC000907		0.327			D04SFH		0.198
ENC000567		0.318			D0G8BV		0.192
ENC002046		0.304			D07BSQ		0.192
ENC000395		0.302			D0F1UL		0.192
ENC001813		0.296			D0W6DG		0.192
ENC000194		0.289			D05OQJ		0.189

*Note: the compound similarity was calculated by RDKIT.