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	7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
	Molecular Formula	C17H24O3
	IUPAC Name*	7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
	SMILES	CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C
	InChI	InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3
	InChIKey	ZTMZUYHXZPUDRF-UHFFFAOYSA-N
	Synonyms	82304-66-3; 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione; 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione; 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione; 7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione; 1-Oxa-spiro[4.5]deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-; 1-Oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-bis(1,1-dimethylethyl)-; SCHEMBL13571242; CHEBI:88174; DTXSID60337884; 7,9-Di-tert-butyl-1-oxa-spiro[4.5]deca-6,9-diene-2,8-dione; BCP25537; MFCD00733511; AS-70063; CS-0188444; D92996; EN300-18561100; Q27160100; Z3244812485; 7,9-di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione; 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione;7,9-Bis(1,1-dimethylethyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
	CAS	82304-66-3
	PubChem CID	545303
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Gamma butyrolactones Direct Parent: Gamma butyrolactones	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:	276.4	ALogp:	3.8
HBD:	0	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.4	Aromatic Rings:	2
Heavy Atoms:	20	QED Weighted:	0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.646	MDCK Permeability:	0.00001820
Pgp-inhibitor:	0.966	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.083	Plasma Protein Binding (PPB):	91.87%
Volume Distribution (VD):	1.007	Fu:	15.55%

ADMET: Metabolism

CYP1A2-inhibitor:	0.594	CYP1A2-substrate:	0.138
CYP2C19-inhibitor:	0.862	CYP2C19-substrate:	0.6
CYP2C9-inhibitor:	0.849	CYP2C9-substrate:	0.58
CYP2D6-inhibitor:	0.885	CYP2D6-substrate:	0.258
CYP3A4-inhibitor:	0.663	CYP3A4-substrate:	0.465

ADMET: Excretion

Clearance (CL):

4.681

Half-life (T1/2):

0.694

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.414
Drug-inuced Liver Injury (DILI):	0.199	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.706	Maximum Recommended Daily Dose:	0.767
Skin Sensitization:	0.551	Carcinogencity:	0.906
Eye Corrosion:	0.047	Eye Irritation:	0.143
Respiratory Toxicity:	0.839

*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
ENC000452		0.533			D0W7WC		0.238
ENC000513		0.484			D01JFT		0.219
ENC000811		0.462			D0Y4DY		0.217
ENC000730		0.460			D0K7LU		0.217
ENC001383		0.394			D0C7JF		0.213
ENC001382		0.333			D0L7AS		0.212
ENC000708		0.319			D09EBS		0.198
ENC000079		0.314			D00IUG		0.196
ENC000725		0.314			D03GCJ		0.196
ENC000346		0.314			D0M6DO		0.193

*Note: the compound similarity was calculated by RDKIT.