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	pipecolisporin
	Molecular Formula	C37H53N7O6
	IUPAC Name*	13-butan-2-yl-20-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-1,3,6,12,15,19,22-heptazatricyclo[20.4.0.06,10]hexacosane-2,5,11,14,18,21-hexone
	SMILES	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CCNC1=O
	InChI	InChI=1S/C37H53N7O6/c1-5-23(4)32-35(48)38-16-15-31(45)40-28(20-24-21-39-26-12-7-6-11-25(24)26)37(50)43-17-9-8-13-29(43)33(46)41-27(19-22(2)3)36(49)44-18-10-14-30(44)34(47)42-32/h6-7,11-12,21-23,27-30,32,39H,5,8-10,13-20H2,1-4H3,(H,38,48)(H,40,45)(H,41,46)(H,42,47)/t23-,27-,28-,29-,30-,32-/m0/s1
	InChIKey	KJQTUNPWWGOZOW-RGIPJCQOSA-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: Organic acids and derivat Class: Peptidomimetics Subclass: Hybrid peptides Direct Parent: Hybrid 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:	691.87	ALogp:	2.1
HBD:	5	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	172.8	Aromatic Rings:	5
Heavy Atoms:	50	QED Weighted:	0.312

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.565	MDCK Permeability:	0.00002000
Pgp-inhibitor:	0.992	Pgp-substrate:	0.311
Human Intestinal Absorption (HIA):	0.413	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.02	Plasma Protein Binding (PPB):	84.77%
Volume Distribution (VD):	0.454	Fu:	7.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.07
CYP2C19-inhibitor:	0.195	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.587	CYP2C9-substrate:	0.833
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.962	CYP3A4-substrate:	0.191

ADMET: Excretion

Clearance (CL):

4.081

Half-life (T1/2):

0.737

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.895
Drug-inuced Liver Injury (DILI):	0.147	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.99	Maximum Recommended Daily Dose:	0.536
Skin Sensitization:	0.061	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.007

*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
ENC005139		0.475			D09ZIO		0.466
ENC005343		0.475			D0J7XL		0.397
ENC004971		0.438			D0X9PF		0.323
ENC000975		0.436			D08FJL		0.319
ENC004610		0.436			D0D8XY		0.315
ENC003645		0.392			D0E2OU		0.312
ENC003591		0.385			D02SBQ		0.305
ENC003271		0.380			D0M3FJ		0.298
ENC002515		0.380			D02XIY		0.294
ENC005470		0.378			D0M2YE		0.286

*Note: the compound similarity was calculated by RDKIT.