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	(7R,10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
	Molecular Formula	C28H37N3O7
	IUPAC Name*	(7R,10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
	SMILES	C[C@@H]1/C=C\C(=O)NC/C=C\C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)O)\C
	InChI	InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,23-,26-/m1/s1
	InChIKey	JOOMGSFOCRDAHL-KJHAIBPLSA-N
	Synonyms	(7R,10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone; 21102-49-8; Virginiamycin M2; (7R,10R,11R,12Z,17Z,19Z,21S)-21-Hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
	CAS	21102-49-8
	PubChem CID	21944116
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolide lactams Subclass: No Rank at Level Subclass Direct Parent: Macrolide lactams	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:	527.6	ALogp:	2.4
HBD:	2	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	139.0	Aromatic Rings:	3
Heavy Atoms:	38	QED Weighted:	0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.771	MDCK Permeability:	0.00000934
Pgp-inhibitor:	0.006	Pgp-substrate:	0.586
Human Intestinal Absorption (HIA):	0.526	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.57	Plasma Protein Binding (PPB):	73.40%
Volume Distribution (VD):	0.823	Fu:	24.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.074
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.072
CYP2C9-inhibitor:	0.116	CYP2C9-substrate:	0.015
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.054
CYP3A4-inhibitor:	0.586	CYP3A4-substrate:	0.275

ADMET: Excretion

Clearance (CL):

8.611

Half-life (T1/2):

0.888

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.872
Drug-inuced Liver Injury (DILI):	0.942	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.097	Maximum Recommended Daily Dose:	0.93
Skin Sensitization:	0.376	Carcinogencity:	0.901
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.533

*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
ENC003558		0.750			D05AFC		0.686
ENC005288		0.641			D05MNW		0.360
ENC005287		0.612			D07XGH		0.360
ENC005087		0.272			D03LJR		0.270
ENC003855		0.256			D0V7WS		0.261
ENC003645		0.254			D0K3QS		0.260
ENC001855		0.253			D08NLN		0.253
ENC005850		0.252			D06YFA		0.251
ENC002483		0.249			D0ES1Q		0.247
ENC002520		0.248			D0Z4UN		0.242

*Note: the compound similarity was calculated by RDKIT.