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	6-methoxyspirotryprostatin B
	Molecular Formula	C22H23N3O4
	IUPAC Name*	(5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione
	SMILES	CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
	InChI	InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1
	InChIKey	UHQKDPCPFNXIDU-ZJBJCVSYSA-N
	Synonyms	6-methoxyspirotryprostatin B; CHEBI:66707; (2S,3S,5aS)-5a,6,7,8-Tetrahydro-6'-methoxy-3-(2-methyl-1-propen-1-yl)spiro[5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-2(3H),3'-[3H]indole]-2',5,10(1'H)-trione; (2S,3S,5aS)-6'-methoxy-3-(2-methylprop-1-en-1-yl)-5a,6,7,8-tetrahydro-5H,10H-spiro[dipyrrolo[1,2-a:1',2'-d]pyrazine-2,3'-indole]-2',5,10(1'H)-trione; CHEMBL488302; Q27135329; (5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione
	CAS	NA
	PubChem CID	24900164
	ChEMBL ID	CHEMBL488302

*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:	393.4	ALogp:	1.8
HBD:	1	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	79.0	Aromatic Rings:	5
Heavy Atoms:	29	QED Weighted:	0.784

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.043	MDCK Permeability:	0.00001820
Pgp-inhibitor:	0.668	Pgp-substrate:	0.665
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.239
30% Bioavailability (F30%):	0.945

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.948	Plasma Protein Binding (PPB):	85.81%
Volume Distribution (VD):	1.036	Fu:	16.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.642
CYP2C19-inhibitor:	0.489	CYP2C19-substrate:	0.878
CYP2C9-inhibitor:	0.257	CYP2C9-substrate:	0.695
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.199
CYP3A4-inhibitor:	0.454	CYP3A4-substrate:	0.926

ADMET: Excretion

Clearance (CL):

7.943

Half-life (T1/2):

0.128

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.951
Drug-inuced Liver Injury (DILI):	0.883	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.727	Maximum Recommended Daily Dose:	0.593
Skin Sensitization:	0.745	Carcinogencity:	0.692
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.529

*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
ENC002020		0.653			D06HBQ		0.287
ENC005479		0.537			D0Q5NX		0.264
ENC002274		0.481			D0U7GK		0.264
ENC001060		0.481			D09OBB		0.264
ENC001958		0.477			D02DPU		0.260
ENC003264		0.477			D0A3ZU		0.259
ENC003265		0.465			D0L0ZF		0.242
ENC003322		0.445			D06YFA		0.242
ENC003281		0.439			D0I5HF		0.236
ENC002519		0.434			D00XHD		0.234

*Note: the compound similarity was calculated by RDKIT.