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	Cyclo(L-Tyr-L-Pro-L-Phe-trans-4-hydroxy-L-Pro)
	Molecular Formula	C28H32N4O6
	IUPAC Name*	(3S,6S,8R,12S,15S)-3-benzyl-8-hydroxy-12-[(4-hydroxyphenyl)methyl]-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
	SMILES	C1C[C@H]2C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N2C1)CC4=CC=CC=C4)O)CC5=CC=C(C=C5)O
	InChI	InChI=1S/C28H32N4O6/c33-19-10-8-18(9-11-19)14-22-28(38)32-16-20(34)15-24(32)26(36)30-21(13-17-5-2-1-3-6-17)27(37)31-12-4-7-23(31)25(35)29-22/h1-3,5-6,8-11,20-24,33-34H,4,7,12-16H2,(H,29,35)(H,30,36)/t20-,21+,22+,23+,24+/m1/s1
	InChIKey	ZGIGRYSYJMUJMP-DFWAIWNTSA-N
	Synonyms	Cyclo(L-Tyr-L-Pro-L-Phe-trans-4-hydroxy-L-Pro)
	CAS	NA
	PubChem CID	139583586
	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: Cyclic peptides	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:	520.6	ALogp:	1.4
HBD:	4	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	139.0	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.269	MDCK Permeability:	0.00000521
Pgp-inhibitor:	0.006	Pgp-substrate:	0.095
Human Intestinal Absorption (HIA):	0.845	20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	63.98%
Volume Distribution (VD):	0.299	Fu:	40.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.042
CYP2C19-inhibitor:	0.181	CYP2C19-substrate:	0.075
CYP2C9-inhibitor:	0.534	CYP2C9-substrate:	0.872
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.238
CYP3A4-inhibitor:	0.819	CYP3A4-substrate:	0.202

ADMET: Excretion

Clearance (CL):

3.885

Half-life (T1/2):

0.735

ADMET: Toxicity

hERG Blockers:	0.121	Human Hepatotoxicity (H-HT):	0.98
Drug-inuced Liver Injury (DILI):	0.529	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.933	Maximum Recommended Daily Dose:	0.911
Skin Sensitization:	0.121	Carcinogencity:	0.054
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.025

*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
ENC004971		0.558			D0J7XL		0.358
ENC002149		0.554			D0E2OU		0.355
ENC003593		0.504			D09PZZ		0.354
ENC005092		0.500			D0V3ZA		0.351
ENC002030		0.500			D0U7SH		0.349
ENC005408		0.500			D0SP3D		0.346
ENC000867		0.500			D0N4OW		0.346
ENC005847		0.500			D01TSI		0.343
ENC005206		0.500			D0I0DL		0.341
ENC005484		0.481			D09NNH		0.341

*Note: the compound similarity was calculated by RDKIT.