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,2S,12R,15S)-12-(2-hydroxypropan-2-yl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-1,2-diol
	Molecular Formula	C21H29N3O4
	IUPAC Name*	(1R,2S,12R,15S)-12-(2-hydroxypropan-2-yl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-1,2-diol
	SMILES	CC(C)([C@H]1C2=C([C@@H]([C@]3(N1C[C@@H]4CCCN4C3)O)O)C5=C(N2)C=C(C=C5)OC)O
	InChI	InChI=1S/C21H29N3O4/c1-20(2,26)18-17-16(14-7-6-13(28-3)9-15(14)22-17)19(25)21(27)11-23-8-4-5-12(23)10-24(18)21/h6-7,9,12,18-19,22,25-27H,4-5,8,10-11H2,1-3H3/t12-,18+,19-,21+/m0/s1
	InChIKey	RIXDFYAJYWMUMR-SFMXACBGSA-N
	Synonyms	CHEMBL1090129
	CAS	NA
	PubChem CID	46885581
	ChEMBL ID	CHEMBL1090129

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Beta carbolines	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:	387.5	ALogp:	0.4
HBD:	4	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	92.2	Aromatic Rings:	5
Heavy Atoms:	28	QED Weighted:	0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.309	MDCK Permeability:	0.00001030
Pgp-inhibitor:	0.496	Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.047	20% Bioavailability (F20%):	0.717
30% Bioavailability (F30%):	0.682

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.403	Plasma Protein Binding (PPB):	49.56%
Volume Distribution (VD):	3.031	Fu:	50.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.104
CYP2C19-inhibitor:	0.055	CYP2C19-substrate:	0.889
CYP2C9-inhibitor:	0.021	CYP2C9-substrate:	0.317
CYP2D6-inhibitor:	0.135	CYP2D6-substrate:	0.662
CYP3A4-inhibitor:	0.031	CYP3A4-substrate:	0.913

ADMET: Excretion

Clearance (CL):

7.201

Half-life (T1/2):

0.524

ADMET: Toxicity

hERG Blockers:	0.534	Human Hepatotoxicity (H-HT):	0.915
Drug-inuced Liver Injury (DILI):	0.061	AMES Toxicity:	0.131
Rat Oral Acute Toxicity:	0.937	Maximum Recommended Daily Dose:	0.993
Skin Sensitization:	0.116	Carcinogencity:	0.843
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.978

*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
ENC003013		0.523			D09OBB		0.283
ENC003264		0.464			D03DDR		0.278
ENC001958		0.464			D0H4JM		0.275
ENC002846		0.456			D0J1ML		0.265
ENC003265		0.402			D0J4JM		0.263
ENC001060		0.377			D05GKD		0.260
ENC002274		0.377			D0P0RX		0.256
ENC002064		0.333			D01JGV		0.254
ENC001941		0.319			D0U7GP		0.254
ENC000837		0.318			D0G8NJ		0.253

*Note: the compound similarity was calculated by RDKIT.