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 oxide
	Molecular Formula	C10H14O2
	IUPAC Name*	(1S,4R,6S)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
	SMILES	CC(=C)[C@@H]1C[C@H]2[C@](O2)(C(=O)C1)C
	InChI	InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1
	InChIKey	YGMNGQDLUQECTO-UJNFCWOMSA-N
	Synonyms	18383-49-8; Carvone-5,6-oxide, cis-(-)-; Carvone oxide; Carvone oxide, cis-; (1S,4R,6S)-1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one; TV5341W478; (1S,4R,6S)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one; cis-Carvone oxide; UNII-TV5341W478; 1,6-Epoxy-p-menth-8-en-2-one, (1S,4R,6S)-; cis-(-)-carvone-5,6-oxide; P-Menth-8-en-2-one, 1,6-epoxy-, (1S,4R6S)-; DTXSID60171487; L-(-)-CARVONE CIS-EPOXIDE; ZINC17027267; 1-Methyl-4-(1-methylethenyl)-7-oxabicyclo(4.1.0)heptan-2-one, (1S-(1alpha,4beta,6alpha))-; 7-Oxabicyclo(4.1.0)heptan-2-one, 1-methyl-4-(1-methylethenyl)-, (1S-(1alpha,4beta,6alpha))-; FEMA NO. 4084, CIS-(-)-; J3.555.750D; EN300-1608166; Q27290410; Z1513601121; P-MENTH-8-EN-2-ONE, 1,6-EPOXY-, (1S,4R,6S)-; (1S,6S)-1-Methyl-4alpha-isopropenyl-7-oxabicyclo[4.1.0]heptane-2-one; 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 1-METHYL-4-(1-METHYLETHENYL)-, (1S,4R,6S)-; 7-OXABICYCLO(4.1.0)HEPTAN-2-ONE, 1-METHYL-4-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,4.BETA.,6.ALPHA.))-
	CAS	18383-49-8
	PubChem CID	11030188
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxepanes Subclass: No Rank at Level Subclass Direct Parent: Oxepanes	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:	166.22	ALogp:	1.6
HBD:	0	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.6	Aromatic Rings:	2
Heavy Atoms:	12	QED Weighted:	0.442

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.545	MDCK Permeability:	0.00002270
Pgp-inhibitor:	0.004	Pgp-substrate:	0.015
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.934	Plasma Protein Binding (PPB):	48.00%
Volume Distribution (VD):	1.107	Fu:	63.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.656
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.853
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.087
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.342
CYP3A4-inhibitor:	0.047	CYP3A4-substrate:	0.384

ADMET: Excretion

Clearance (CL):

14.039

Half-life (T1/2):

0.749

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.377
Drug-inuced Liver Injury (DILI):	0.189	AMES Toxicity:	0.302
Rat Oral Acute Toxicity:	0.384	Maximum Recommended Daily Dose:	0.851
Skin Sensitization:	0.553	Carcinogencity:	0.921
Eye Corrosion:	0.984	Eye Irritation:	0.989
Respiratory Toxicity:	0.968

*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
ENC000567		0.386			D0H1QY		0.245
ENC000194		0.356			D0H0BG		0.203
ENC003099		0.322			D0A2AJ		0.188
ENC002219		0.311			D0D2VS		0.177
ENC002272		0.305			D0K7LU		0.174
ENC001836		0.304			D0S3WH		0.173
ENC001079		0.304			D0H6VY		0.172
ENC002073		0.304			D0K0EK		0.167
ENC000332		0.304			D0W2EK		0.167
ENC000411		0.298			D0V8HA		0.164

*Note: the compound similarity was calculated by RDKIT.