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	Zelkovamycin
	Molecular Formula	C36H45N9O9S
	IUPAC Name*	(16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
	SMILES	CCC1C(=O)N/C(=C\C)/C(=O)N(CC(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)(C)C(=O)C)CC3=CNC4=C3C=CC=C4OC)C)C
	InChI	InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-
	InChIKey	VYMRECQGDKKGCJ-AQHIEDMUSA-N
	Synonyms	Zelkovamycin; 221197-33-7; (12Z,16Z)-7-acetyl-13-ethyl-16-ethylidene-4-((7-methoxy-1H-indol-3-yl)methyl)-7,18,22-trimethyl-3,6,9,12,15,18,21-heptaaza-1(2,4)-thiazolacyclodocosaphane-2,5,8,11,14,17,20-heptaone; Zelcovamycin; (16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
	CAS	NA
	PubChem CID	10395445
	ChEMBL ID	NA

*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: Oligopeptides	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:	779.9	ALogp:	0.9
HBD:	7	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	278.0	Aromatic Rings:	4
Heavy Atoms:	55	QED Weighted:	0.14

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.793	MDCK Permeability:	0.00000359
Pgp-inhibitor:	0.76	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.853	20% Bioavailability (F20%):	0.955
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.066	Plasma Protein Binding (PPB):	75.36%
Volume Distribution (VD):	0.228	Fu:	38.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.134	CYP2C19-substrate:	0.049
CYP2C9-inhibitor:	0.303	CYP2C9-substrate:	0.442
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.261	CYP3A4-substrate:	0.45

ADMET: Excretion

Clearance (CL):

2.481

Half-life (T1/2):

0.721

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.687
Drug-inuced Liver Injury (DILI):	0.822	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.674	Maximum Recommended Daily Dose:	0.486
Skin Sensitization:	0.063	Carcinogencity:	0.008
Eye Corrosion:	0.003	Eye Irritation:	0.002
Respiratory Toxicity:	0.028

*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
ENC004435		0.825			D09ZIO		0.298
ENC004434		0.822			D0X9PF		0.256
ENC004432		0.819			D0M2YE		0.237
ENC004433		0.702			D0L7LC		0.234
ENC005139		0.341			D07DSQ		0.233
ENC005343		0.317			D00TLP		0.229
ENC001987		0.307			D02XIY		0.229
ENC002515		0.297			D0E2OU		0.220
ENC005563		0.295			D0D8XY		0.213
ENC005276		0.294			D07ESC		0.209

*Note: the compound similarity was calculated by RDKIT.