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 C
	Molecular Formula	C36H45N9O10S
	IUPAC Name*	(4S,7S,13R,16Z,22R)-7-acetyl-13-ethyl-16-ethylidene-4-[(5-hydroxy-4-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	CC[C@@H]1C(=O)N/C(=C\C)/C(=O)N(CC(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@@](C(=O)NCC(=O)N1)(C)C(=O)C)CC3=CNC4=C3C(=C(C=C4)O)OC)C)C
	InChI	InChI=1S/C36H45N9O10S/c1-8-20-30(50)41-21(9-2)34(53)45(6)15-27(49)39-17(3)33-43-24(16-56-33)31(51)42-23(12-19-13-37-22-10-11-25(47)29(55-7)28(19)22)32(52)44-36(5,18(4)46)35(54)38-14-26(48)40-20/h9-11,13,16-17,20,23,37,47H,8,12,14-15H2,1-7H3,(H,38,54)(H,39,49)(H,40,48)(H,41,50)(H,42,51)(H,44,52)/b21-9-/t17-,20-,23+,36+/m1/s1
	InChIKey	OORNONOEAPJBHY-IXVWJLNKSA-N
	Synonyms	Zelkovamycin C
	CAS	NA
	PubChem CID	156582955
	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:	795.9	ALogp:	0.5
HBD:	8	HBA:	12
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	4
Heavy Atoms:	56	QED Weighted:	0.128

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.921	MDCK Permeability:	0.00000367
Pgp-inhibitor:	0.062	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.737	20% Bioavailability (F20%):	0.99
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	77.44%
Volume Distribution (VD):	0.299	Fu:	36.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.109
CYP2C19-inhibitor:	0.095	CYP2C19-substrate:	0.038
CYP2C9-inhibitor:	0.233	CYP2C9-substrate:	0.568
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.1
CYP3A4-inhibitor:	0.121	CYP3A4-substrate:	0.073

ADMET: Excretion

Clearance (CL):

2.447

Half-life (T1/2):

0.83

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.504
Drug-inuced Liver Injury (DILI):	0.824	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.667
Skin Sensitization:	0.149	Carcinogencity:	0.018
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.165

*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
ENC002016		0.819			D09ZIO		0.285
ENC004435		0.815			D0X9PF		0.246
ENC004434		0.801			D0M2YE		0.232
ENC004433		0.704			D0L7LC		0.232
ENC005139		0.343			D07DSQ		0.227
ENC005276		0.303			D0E2OU		0.223
ENC005343		0.294			D02XIY		0.219
ENC002515		0.282			D0D8XY		0.216
ENC005563		0.275			D02SBQ		0.215
ENC002514		0.275			D07XGH		0.214

*Note: the compound similarity was calculated by RDKIT.