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	(4R,5R,6E,8S,9R)-5-[(E)-2-Methyl-2-butenoyloxy]-4,8,9-trihydroxy-6-decenoic acid 1,4-lactone
	Molecular Formula	C15H22O6
	IUPAC Name*	[(E,1R,4S,5R)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
	SMILES	C/C=C(\C)/C(=O)O[C@H](/C=C/[C@@H]([C@@H](C)O)O)[C@H]1CCC(=O)O1
	InChI	InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11+,12-,13-/m1/s1
	InChIKey	KDJQJYVWRNNMAM-SUOUKJKBSA-N
	Synonyms	(1R,2E,4S,5R)-1-[(2R)-5-oxotetrahydrofuran-2-yl]-4,5-dihydroxy-hex-2-en-1-yl(2E)-2-methylbut-2-enoate; (4R,5R,6E,8S,9R)-5-[(E)-2-Methyl-2-butenoyloxy]-4,8,9-trihydroxy-6-decenoic acid 1,4-lactone
	CAS	NA
	PubChem CID	122372757
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty alcohols	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:	298.33	ALogp:	0.8
HBD:	2	HBA:	6
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	1
Heavy Atoms:	21	QED Weighted:	0.436

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.905	MDCK Permeability:	0.00007770
Pgp-inhibitor:	0.006	Pgp-substrate:	0.015
Human Intestinal Absorption (HIA):	0.968	20% Bioavailability (F20%):	0.026
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.707	Plasma Protein Binding (PPB):	75.94%
Volume Distribution (VD):	0.764	Fu:	11.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.11	CYP1A2-substrate:	0.151
CYP2C19-inhibitor:	0.117	CYP2C19-substrate:	0.401
CYP2C9-inhibitor:	0.067	CYP2C9-substrate:	0.836
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.127
CYP3A4-inhibitor:	0.18	CYP3A4-substrate:	0.223

ADMET: Excretion

Clearance (CL):

2.162

Half-life (T1/2):

0.879

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.681
Drug-inuced Liver Injury (DILI):	0.511	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.358	Maximum Recommended Daily Dose:	0.836
Skin Sensitization:	0.156	Carcinogencity:	0.047
Eye Corrosion:	0.003	Eye Irritation:	0.015
Respiratory Toxicity:	0.057

*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
ENC003192		1.000			D0E9KA		0.200
ENC003191		0.647			D0ZI4H		0.195
ENC001863		0.474			D0S8LV		0.192
ENC005693		0.341			D02IIW		0.187
ENC001864		0.333			D05ZTH		0.185
ENC005821		0.301			D0N3NO		0.182
ENC005692		0.300			D0T8LY		0.173
ENC005531		0.280			D00NPP		0.172
ENC000899		0.278			D0Q4TK		0.171
ENC005196		0.278			D02RQU		0.171

*Note: the compound similarity was calculated by RDKIT.