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	12beta-hydroxyverruculogen TR-2
	Molecular Formula	C22H27N3O6
	IUPAC Name*	(1S,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-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)O)C5=C(N2)C=C(C=C5)OC)O
	InChI	InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22-/m0/s1
	InChIKey	PIWNJAZCHHBADQ-FEHLYQECSA-N
	Synonyms	CHEMBL2229115; 12beta-hydroxyverruculogen TR-2
	CAS	NA
	PubChem CID	76318715
	ChEMBL ID	CHEMBL2229115

*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:	429.5	ALogp:	-0.3
HBD:	4	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	126.0	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.584

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.237	MDCK Permeability:	0.00000764
Pgp-inhibitor:	0.031	Pgp-substrate:	0.495
Human Intestinal Absorption (HIA):	0.039	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.174

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.236	Plasma Protein Binding (PPB):	47.83%
Volume Distribution (VD):	1.053	Fu:	44.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.105
CYP2C19-inhibitor:	0.12	CYP2C19-substrate:	0.795
CYP2C9-inhibitor:	0.276	CYP2C9-substrate:	0.755
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.167
CYP3A4-inhibitor:	0.186	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

7.145

Half-life (T1/2):

0.592

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.653
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.195	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.11	Carcinogencity:	0.046
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.884

*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
ENC002846		0.840			D06YFA		0.283
ENC001958		0.732			D02IQY		0.275
ENC003264		0.732			D01TSI		0.261
ENC003265		0.613			D0J4JM		0.259
ENC002064		0.552			D0V3ZA		0.253
ENC000837		0.534			D09NNH		0.253
ENC002698		0.523			D0SP3D		0.253
ENC002260		0.496			D0G8NJ		0.250
ENC005479		0.491			D06HBQ		0.245
ENC001060		0.491			D04UTT		0.244

*Note: the compound similarity was calculated by RDKIT.