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-Nonalactone
	Molecular Formula	C9H16O2
	IUPAC Name*	6-butyloxan-2-one
	SMILES	CCCCC1CCCC(=O)O1
	InChI	InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
	InChIKey	PXRBWNLUQYZAAX-UHFFFAOYSA-N
	Synonyms	DELTA-NONALACTONE; 3301-94-8; 6-Butyltetrahydro-2H-pyran-2-one; 2H-Pyran-2-one, 6-butyltetrahydro-; 6-butyloxan-2-one; 5-Nonanolide; delta-Nonanolactone; 5-Nonalactone; Hydroxynonanoic acid delta-lactone; 5-Butyl-delta-valerolactone; Nonan-1,5-olide; .delta.-Nonalactone; delta-Butyl-delta-valerolactone; FEMA No. 3356; 5-Hydroxynonanoic acid, lactone; delta-Hydroxypelargonic acid lactone; 5-Hydroxynonanoic acid delta-lactone; .delta.-Butylvalerolactone; DMB99B4WCF; 5-Butyl-5-hydroxypentanoic acid lactone; Nonanoic acid, 5-hydroxy-, delta-lactone; 2H-Pyran-2-one, tetrahydro-6-butyl; UNII-DMB99B4WCF; beta -nonalactone; EINECS 221-974-5; .delta. Nonalactone; delta-Pelargonolactone; AI3-36027; 5-Hydroxynonanoicacidlactone; laquo deltaRaquo -nonanolide; .DELTA.-NONANOLACTONE; SCHEMBL918003; 5-Hydroxynonanoic acid lactone; DELTA-NONALACTONE [FCC]; FEMA 3356; DTXSID70863149; (RS)-.DELTA.-NONALACTONE; CHEBI:171747; (+/-)-DELTA-NONALACTONE; delta-Nonalactone, 98%, FCC, FG; MFCD00036500; 6-Butyltetrahydro-2H-pyran-2-one #; AKOS015914962; CS-W018000; delta-Nonalactone, natural, 98%, FG; SB46699; SB46732; 6-Butyltetrahydro-2H-pyran-2-one, 9CI; AS-62019; .DELTA.-BUTYL-.DELTA.-VALEROLACTONE; NONANOIC ACID, 5-HYDROXY-, LACTONE; FT-0620493; N0424; 5-HYDROXYNONANOIC ACID .DELTA.-LACTONE; D91705; delta-Nonalactone;5-n-Butyl-delta-valerolactone; HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI]; J-018980; NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE; Q25323843; 105140-26-9
	CAS	3301-94-8
	PubChem CID	18698
	ChEMBL ID	NA

*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:	156.22	ALogp:	2.4
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.587

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.443	MDCK Permeability:	0.00004410
Pgp-inhibitor:	0.932	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.819

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.954	Plasma Protein Binding (PPB):	81.73%
Volume Distribution (VD):	0.626	Fu:	22.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.225	CYP1A2-substrate:	0.243
CYP2C19-inhibitor:	0.062	CYP2C19-substrate:	0.366
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.848
CYP2D6-inhibitor:	0.069	CYP2D6-substrate:	0.422
CYP3A4-inhibitor:	0.14	CYP3A4-substrate:	0.222

ADMET: Excretion

Clearance (CL):

9.17

Half-life (T1/2):

0.732

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.134
Drug-inuced Liver Injury (DILI):	0.125	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.014	Maximum Recommended Daily Dose:	0.752
Skin Sensitization:	0.925	Carcinogencity:	0.727
Eye Corrosion:	0.952	Eye Irritation:	0.908
Respiratory Toxicity:	0.129

*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
ENC000456		0.472			D0Z8AA		0.229
ENC000899		0.426			D0CT4D		0.224
ENC003241		0.364			D03ZJE		0.216
ENC000238		0.351			D09QUQ		0.216
ENC005833		0.339			D0A0FL		0.216
ENC006036		0.338			D0E1XL		0.212
ENC003186		0.338			D0U0KW		0.211
ENC002744		0.321			D00CTS		0.207
ENC006007		0.313			D0L7AS		0.207
ENC004060		0.305			D01QLH		0.205

*Note: the compound similarity was calculated by RDKIT.