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	delta-Hexalactone
	Molecular Formula	C6H10O2
	IUPAC Name*	6-methyloxan-2-one
	SMILES	CC1CCCC(=O)O1
	InChI	InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
	InChIKey	RZTOWFMDBDPERY-UHFFFAOYSA-N
	Synonyms	delta-Hexalactone; 823-22-3; delta-Hexanolactone; 6-methyloxan-2-one; 5-Hydroxyhexanoic acid lactone; delta-Caprolactone; 2H-Pyran-2-one, tetrahydro-6-methyl-; 5-Methyl-delta-valerolactone; Tetrahydro-6-methyl-2H-pyran-2-one; .delta.-Caprolactone; 5-Hexanolide; .delta.-Hexalactone; 6-Methylvalerolactone; (+/-)-5-Hexanolide; Hexanoic acid, 5-hydroxy-, lactone; .delta.-Hexanolide; FEMA No. 3167; delta-Methyl-delta-valerolactone; .delta.-Methyl-.delta.-valerolactone; 6-Methyltetrahydro-2H-pyran-2-one; MFCD00083574; NSC-32863; NSC-134774; C8456O4551; Hexanoic acid, 5-hydroxy-, .delta.-lactone; Hexanoic acid, .delta.-lactone; (+/-)-delta-Hexalactone; 5-Hexanolide; 5-Hydroxyhexanoic acid lactone; 5-Hexalactone; Hexalactone, delta-; hexalactone; Hexanolactone; delta-Hexanolide; UNII-C8456O4551; EINECS 212-511-8; .delta.-Hexanolactone; 5-Methyl-5-hydroxypentanoic acid lactone; (RS)-delta-Hexalactone; 6-Methyl-d-valerolactone; (R/S)-delta-Hexalactone; delta-Hexalactone, >=98%; .DELTA.-HEXALACTONE-; SCHEMBL538695; 5-hydroxy-Hexanoic acid lactone; R-6-Methyltetrahydropyran-2-one; DTXSID30862431; (RS)-.DELTA.-HEXALACTONE; CHEBI:172408; delta-Hexalactone, >=98%, FG; .DELTA.-HEXALACTONE [FHFI]; NSC32863; NSC 32863; NSC134774; (+/-)-.DELTA.-HEXALACTONE; 6-Methyltetrahydro-2H-pyran-2-one #; AKOS005206840; 6-METHYL-.DELTA.-VALEROLACTONE; NSC 134774; SB46869; 2H-Pyran-2-one, 6-methyl, tetrahydro; AS-56639; DA-41276; SY048899; FT-0605158; FT-0624503; FT-0639831; H0759; EN300-29539; D90945; Q27275313
	CAS	823-22-3
	PubChem CID	13204
	ChEMBL ID	CHEMBL457027

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Delta valerolactones Direct Parent: Delta valerolactones	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:	114.14	ALogp:	1.0
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.387	MDCK Permeability:	0.00005530
Pgp-inhibitor:	0.06	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.524

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992	Plasma Protein Binding (PPB):	40.79%
Volume Distribution (VD):	0.761	Fu:	62.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.543	CYP1A2-substrate:	0.174
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.529
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.621
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.363
CYP3A4-inhibitor:	0.028	CYP3A4-substrate:	0.253

ADMET: Excretion

Clearance (CL):

10.243

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.169
Drug-inuced Liver Injury (DILI):	0.336	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.026	Maximum Recommended Daily Dose:	0.276
Skin Sensitization:	0.867	Carcinogencity:	0.732
Eye Corrosion:	0.969	Eye Irritation:	0.962
Respiratory Toxicity:	0.062

*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
ENC000238		0.708			D0Z8AA		0.308
ENC000525		0.472			D0H1QY		0.214
ENC004080		0.455			D0E1XL		0.200
ENC004081		0.455			D0Q4YK		0.195
ENC000184		0.393			D0Z8SF		0.195
ENC003475		0.385			D0DZ3X		0.189
ENC005373		0.381			D00EEL		0.186
ENC003473		0.364			D07GRH		0.185
ENC003836		0.364			D0K7LU		0.183
ENC002181		0.360			D0S3WH		0.182

*Note: the compound similarity was calculated by RDKIT.