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	Cyclotryprostatin E
	Molecular Formula	C23H29N3O6
	IUPAC Name*	(1S,2S,12S,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
	SMILES	CC(C)(C[C@H]1C2=C([C@@H]([C@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)OC)C5=C(N2)C=C(C=C5)OC)O
	InChI	InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16-,19-,23-/m0/s1
	InChIKey	IQQGHQDLZFLSGU-YZQOHXRLSA-N
	Synonyms	Cyclotryprostatin E; CHEMBL2229116; 12beta-hydroxy-13alpha-methoxyverruculogen TR-2
	CAS	NA
	PubChem CID	56954715
	ChEMBL ID	CHEMBL2229116

*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:	443.5	ALogp:	0.3
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.969	MDCK Permeability:	0.00000895
Pgp-inhibitor:	0.889	Pgp-substrate:	0.155
Human Intestinal Absorption (HIA):	0.033	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.785

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.254	Plasma Protein Binding (PPB):	49.04%
Volume Distribution (VD):	1.215	Fu:	40.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.118
CYP2C19-inhibitor:	0.104	CYP2C19-substrate:	0.821
CYP2C9-inhibitor:	0.291	CYP2C9-substrate:	0.493
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.184
CYP3A4-inhibitor:	0.43	CYP3A4-substrate:	0.934

ADMET: Excretion

Clearance (CL):

9.001

Half-life (T1/2):

0.322

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.804
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.628	Maximum Recommended Daily Dose:	0.961
Skin Sensitization:	0.381	Carcinogencity:	0.127
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.946

*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		0.840			D06YFA		0.286
ENC003265		0.740			D0J4JM		0.285
ENC001958		0.629			D02IQY		0.278
ENC003264		0.629			D0G8NJ		0.275
ENC000837		0.484			D0C6DT		0.260
ENC001060		0.478			D01XNB		0.260
ENC002274		0.478			D01TSI		0.256
ENC002064		0.469			D0SP3D		0.249
ENC005479		0.466			D09NNH		0.249
ENC002698		0.456			D0V3ZA		0.249

*Note: the compound similarity was calculated by RDKIT.