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 D
	Molecular Formula	C36H45N9O10S
	IUPAC Name*	(4S,7S,13R,16Z,22R)-7-acetyl-13-ethyl-16-(2-hydroxyethylidene)-4-[(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\CO)/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(=CC=C4)OC)C)C
	InChI	InChI=1S/C36H45N9O10S/c1-7-21-30(50)41-23(11-12-46)34(53)45(5)16-28(49)39-18(2)33-43-25(17-56-33)31(51)42-24(13-20-14-37-22-9-8-10-26(55-6)29(20)22)32(52)44-36(4,19(3)47)35(54)38-15-27(48)40-21/h8-11,14,17-18,21,24,37,46H,7,12-13,15-16H2,1-6H3,(H,38,54)(H,39,49)(H,40,48)(H,41,50)(H,42,51)(H,44,52)/b23-11-/t18-,21-,24+,36+/m1/s1
	InChIKey	IDQDOHKLXZSZIG-VQJCRCMASA-N
	Synonyms	Zelkovamycin D
	CAS	NA
	PubChem CID	156582958
	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:	-0.4
HBD:	8	HBA:	12
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	4
Heavy Atoms:	56	QED Weighted:	0.117

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.854	MDCK Permeability:	0.00000284
Pgp-inhibitor:	0.154	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.758	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.184	Plasma Protein Binding (PPB):	49.03%
Volume Distribution (VD):	0.266	Fu:	66.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.07
CYP2C19-inhibitor:	0.068	CYP2C19-substrate:	0.035
CYP2C9-inhibitor:	0.14	CYP2C9-substrate:	0.086
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.068
CYP3A4-inhibitor:	0.082	CYP3A4-substrate:	0.041

ADMET: Excretion

Clearance (CL):

2.056

Half-life (T1/2):

0.693

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.198
Drug-inuced Liver Injury (DILI):	0.476	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.007	Maximum Recommended Daily Dose:	0.464
Skin Sensitization:	0.278	Carcinogencity:	0.01
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.138

*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
ENC004434		0.840			D09ZIO		0.305
ENC002016		0.825			D0X9PF		0.262
ENC004432		0.815			D0M2YE		0.243
ENC004433		0.739			D02XIY		0.239
ENC005139		0.342			D07DSQ		0.239
ENC005343		0.319			D0E2OU		0.226
ENC005276		0.301			D00TLP		0.221
ENC005563		0.296			D0Q8NJ		0.221
ENC002515		0.293			D05HPI		0.220
ENC002514		0.285			D0D8XY		0.219

*Note: the compound similarity was calculated by RDKIT.