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	Meleagrin G
	Molecular Formula	C30H32N6O9
	IUPAC Name*	4-(1-carboxyethylamino)-3-[4-[[11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-12,16-dioxo-2,13,15-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraen-14-ylidene]methyl]imidazol-1-yl]-4-oxobutanoicacid
	SMILES	C=CC(C)(C)C12C=C(O)C(=O)N3C(=Cc4cn(C(CC(=O)O)C(=O)NC(C)C(=O)O)cn4)C(=O)NC31N(OC)c1ccccc12
	InChI	InChI=1S/C30H32N6O9/c1-6-28(3,4)29-13-22(37)26(42)35-21(25(41)33-30(29,35)36(45-5)19-10-8-7-9-18(19)29)11-17-14-34(15-31-17)20(12-23(38)39)24(40)32-16(2)27(43)44/h6-11,13-16,20,37H,1,12H2,2-5H3,(H,32,40)(H,33,41)(H,38,39)(H,43,44)/b21-11+/t16-,20-,29-,30-/m0/s1
	InChIKey	NBWMXBPXYCNZOP-SJBAXZNZSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Pyridoindolones	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:	620.62	ALogp:	1.4
HBD:	5	HBA:	10
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	203.6	Aromatic Rings:	5
Heavy Atoms:	45	QED Weighted:	0.192

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.083	MDCK Permeability:	0.00000840
Pgp-inhibitor:	0	Pgp-substrate:	0.511
Human Intestinal Absorption (HIA):	0.95	20% Bioavailability (F20%):	0.982
30% Bioavailability (F30%):	0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.043	Plasma Protein Binding (PPB):	52.78%
Volume Distribution (VD):	0.133	Fu:	48.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.17
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.047
CYP2C9-inhibitor:	0.032	CYP2C9-substrate:	0.979
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.092
CYP3A4-inhibitor:	0.079	CYP3A4-substrate:	0.901

ADMET: Excretion

Clearance (CL):

2.172

Half-life (T1/2):

0.453

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.085
Drug-inuced Liver Injury (DILI):	0.994	AMES Toxicity:	0.072
Rat Oral Acute Toxicity:	0.102	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.566	Carcinogencity:	0.538
Eye Corrosion:	0.005	Eye Irritation:	0.022
Respiratory Toxicity:	0.837

*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
ENC004496		0.900			D04ZAH		0.243
ENC004495		0.900			D0R5OS		0.235
ENC004492		0.611			D0O5LU		0.235
ENC002908		0.507			D00HDU		0.233
ENC004497		0.506			D02TBI		0.231
ENC004493		0.435			D01MGA		0.230
ENC004263		0.333			D02NEH		0.230
ENC004262		0.327			D0PA2N		0.228
ENC005251		0.293			D01KKQ		0.228
ENC003221		0.292			D08GHB		0.228

*Note: the compound similarity was calculated by RDKIT.