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 H
	Molecular Formula	C34H35N5O6
	IUPAC Name*	3-[4-[[11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-12,16-dioxo-2,17-diazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraen-14-ylidene]methyl]imidazol-1-yl]-N-(2-hydroxyphenyl)butanamide
	SMILES	C=CC(C)(C)C12C=C(O)C(=O)C3C(=Cc4cn(C(C)CC(=O)Nc5ccccc5O)cn4)C(=O)NC31N(OC)c1ccccc12
	InChI	InChI=1S/C34H35N5O6/c1-6-32(3,4)33-17-27(41)30(43)29-22(31(44)37-34(29,33)39(45-5)25-13-9-7-11-23(25)33)16-21-18-38(19-35-21)20(2)15-28(42)36-24-12-8-10-14-26(24)40/h6-14,16-20,29,40-41H,1,15H2,2-5H3,(H,36,42)(H,37,44)/b22-16+/t20?,29?,33-,34-/m0/s1
	InChIKey	RIXDLMDQXYWRFJ-OTMRKFMSSA-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: Carbazoles Direct Parent: Carbazoles	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:	609.68	ALogp:	4.6
HBD:	4	HBA:	9
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	146.0	Aromatic Rings:	6
Heavy Atoms:	45	QED Weighted:	0.158

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.067	MDCK Permeability:	0.00003160
Pgp-inhibitor:	0.997	Pgp-substrate:	0.024
Human Intestinal Absorption (HIA):	0.037	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.671

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	95.83%
Volume Distribution (VD):	0.47	Fu:	4.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.467
CYP2C19-inhibitor:	0.587	CYP2C19-substrate:	0.516
CYP2C9-inhibitor:	0.97	CYP2C9-substrate:	0.897
CYP2D6-inhibitor:	0.244	CYP2D6-substrate:	0.091
CYP3A4-inhibitor:	0.964	CYP3A4-substrate:	0.949

ADMET: Excretion

Clearance (CL):

7.323

Half-life (T1/2):

0.182

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.128
Drug-inuced Liver Injury (DILI):	0.981	AMES Toxicity:	0.353
Rat Oral Acute Toxicity:	0.905	Maximum Recommended Daily Dose:	0.906
Skin Sensitization:	0.705	Carcinogencity:	0.929
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.559

*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
ENC004494		0.506			D0Q5UQ		0.258
ENC004496		0.497			D02NEH		0.253
ENC004495		0.497			D0E3OF		0.250
ENC004492		0.446			D0J5YC		0.250
ENC004493		0.436			D0W7WC		0.245
ENC002908		0.391			D0N2SR		0.244
ENC005251		0.361			D0X5ZI		0.244
ENC003221		0.344			D0P6ZH		0.244
ENC003246		0.344			D0G9YH		0.242
ENC006112		0.342			D09ZXR		0.242

*Note: the compound similarity was calculated by RDKIT.