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	Echinulin
	Molecular Formula	C29H39N3O2
	IUPAC Name*	(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
	SMILES	C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C
	InChI	InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
	InChIKey	DIKMWTRJIZQJMY-CYFREDJKSA-N
	Synonyms	echinulin; Echinuline; 1859-87-6; 3DP19VPN8U; CHEMBL251450; (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione; (3s,6s)-3-methyl-6-{[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-en-1-yl)-1h-indol-3-yl]methyl}piperazine-2,5-dione; UNII-3DP19VPN8U; 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)-; ECHINULINE [MI]; CHEBI:68193; BAA85987; HY-N3796; BDBM50223401; MFCD08274573; ZINC15149223; AKOS030213189; NCGC00386111-01; CS-0024238; Q27257084; (3S,6S)-3-[[2-(1,1-dimethyl-2-propen-1-yl)-5,7-bis(3-methyl-2-buten-1-yl)-1H-indol-3-yl]methyl]-6-methyl-2,5-piperazinedione; (3S,6S)-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione; 3-((2-(1,1-Dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-2,5-piperazinedione
	CAS	1859-87-6
	PubChem CID	115252
	ChEMBL ID	CHEMBL251450

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	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:	461.6	ALogp:	7.0
HBD:	3	HBA:	2
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	74.0	Aromatic Rings:	3
Heavy Atoms:	34	QED Weighted:	0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.862	MDCK Permeability:	0.00001280
Pgp-inhibitor:	0.502	Pgp-substrate:	0.122
Human Intestinal Absorption (HIA):	0.059	20% Bioavailability (F20%):	0.991
30% Bioavailability (F30%):	0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.144	Plasma Protein Binding (PPB):	91.38%
Volume Distribution (VD):	1.346	Fu:	4.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.293	CYP1A2-substrate:	0.2
CYP2C19-inhibitor:	0.936	CYP2C19-substrate:	0.138
CYP2C9-inhibitor:	0.858	CYP2C9-substrate:	0.598
CYP2D6-inhibitor:	0.876	CYP2D6-substrate:	0.525
CYP3A4-inhibitor:	0.949	CYP3A4-substrate:	0.434

ADMET: Excretion

Clearance (CL):

2.416

Half-life (T1/2):

0.102

ADMET: Toxicity

hERG Blockers:	0.143	Human Hepatotoxicity (H-HT):	0.891
Drug-inuced Liver Injury (DILI):	0.75	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.798	Maximum Recommended Daily Dose:	0.563
Skin Sensitization:	0.132	Carcinogencity:	0.071
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.979

*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
ENC003867		0.870			D06BLQ		0.211
ENC003866		0.870			D0Q0PR		0.206
ENC002896		0.851			D0O6KE		0.190
ENC004457		0.704			D03VFL		0.189
ENC002069		0.693			D0W7WC		0.189
ENC002068		0.676			D0NG7O		0.188
ENC003796		0.646			D06FVX		0.179
ENC005008		0.624			D0R0MW		0.178
ENC002460		0.500			D09XWD		0.172
ENC002631		0.491			D04WJO		0.171

*Note: the compound similarity was calculated by RDKIT.