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	Scopularide A
	Molecular Formula	C36H57N5O7
	IUPAC Name*	(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-octan-2-yl-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
	SMILES	CCCCCCC(C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C
	InChI	InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24?,25-,27+,28-,29-,32-/m0/s1
	InChIKey	HQEBGENSMXBRMP-YZURKTGCSA-N
	Synonyms	SCOPULARIDE A; CHEMBL507120
	CAS	NA
	PubChem CID	24899412
	ChEMBL ID	CHEMBL507120

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Peptidomimetics Subclass: Depsipeptides Direct Parent: Cyclic depsipeptides	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:	671.9	ALogp:	6.0
HBD:	5	HBA:	7
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	172.0	Aromatic Rings:	2
Heavy Atoms:	48	QED Weighted:	0.176

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.325	MDCK Permeability:	0.00007380
Pgp-inhibitor:	0.999	Pgp-substrate:	0.942
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.824
30% Bioavailability (F30%):	0.922

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.032	Plasma Protein Binding (PPB):	92.67%
Volume Distribution (VD):	0.436	Fu:	2.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.022
CYP2C19-inhibitor:	0.237	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.468	CYP2C9-substrate:	0.031
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.055
CYP3A4-inhibitor:	0.931	CYP3A4-substrate:	0.184

ADMET: Excretion

Clearance (CL):

3.856

Half-life (T1/2):

0.341

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.796
Drug-inuced Liver Injury (DILI):	0.188	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.55	Maximum Recommended Daily Dose:	0.271
Skin Sensitization:	0.071	Carcinogencity:	0.029
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.08

*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
ENC002515		0.939			D0J7XL		0.368
ENC002373		0.644			D09OOV		0.343
ENC005276		0.571			D0X9PF		0.319
ENC005273		0.557			D0L7LC		0.316
ENC005275		0.541			D02XIY		0.315
ENC004731		0.531			D02SBQ		0.311
ENC003950		0.502			D09ZIO		0.306
ENC005272		0.490			D0M2YE		0.306
ENC005274		0.480			D0D8XY		0.305
ENC005271		0.478			D0M3FJ		0.303

*Note: the compound similarity was calculated by RDKIT.