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	(1R,4S,4'Z,5'S,6R,6'S,8R,13R,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
	Molecular Formula	C37H53NO8
	IUPAC Name*	(1R,4S,4'Z,5'S,6R,6'S,8R,13R,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
	SMILES	C[C@@H]1CC(=CC[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(C(=CC=C1)CO5)O)O)C)C
	InChI	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9?,23-12?,25-14+,27-11?,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
	InChIKey	YZBLFMPOMVTDJY-JLOCULIASA-N
	Synonyms	Moxidectin; 113507-06-5
	CAS	113507-06-5
	PubChem CID	154825546
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: Milbemycins Direct Parent: Milbemycins	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:	639.8	ALogp:	4.3
HBD:	2	HBA:	9
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	116.0	Aromatic Rings:	5
Heavy Atoms:	46	QED Weighted:	0.224

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.707	MDCK Permeability:	0.00005170
Pgp-inhibitor:	0.999	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.276	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.081	Plasma Protein Binding (PPB):	94.79%
Volume Distribution (VD):	2.102	Fu:	6.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.055
CYP2C19-inhibitor:	0.016	CYP2C19-substrate:	0.818
CYP2C9-inhibitor:	0.033	CYP2C9-substrate:	0.017
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.597	CYP3A4-substrate:	0.799

ADMET: Excretion

Clearance (CL):

3.215

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.234	Human Hepatotoxicity (H-HT):	0.984
Drug-inuced Liver Injury (DILI):	0.968	AMES Toxicity:	0.966
Rat Oral Acute Toxicity:	0.247	Maximum Recommended Daily Dose:	0.998
Skin Sensitization:	0.866	Carcinogencity:	0.059
Eye Corrosion:	0.003	Eye Irritation:	0.007
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
ENC003310		0.271			D09YHJ		0.451
ENC003173		0.261			D03LJR		0.267
ENC003155		0.257			D0K3QS		0.257
ENC004753		0.253			D0V7WS		0.253
ENC004852		0.249			D08NLN		0.251
ENC003260		0.247			D0ES1Q		0.250
ENC002049		0.241			D0Z4UN		0.240
ENC003851		0.241			D06OMK		0.237
ENC002050		0.240			D0W2EK		0.235
ENC005320		0.237			D05CHI		0.227

*Note: the compound similarity was calculated by RDKIT.