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 B
	Molecular Formula	C34H53N5O7
	IUPAC Name*	(3S,6S,9R,12S,19S)-3-benzyl-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
	SMILES	CCCCC(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/C34H53N5O7/c1-8-9-13-22(6)27-18-28(40)35-19-29(41)39-30(21(4)5)33(44)37-25(16-20(2)3)32(43)36-23(7)31(42)38-26(34(45)46-27)17-24-14-11-10-12-15-24/h10-12,14-15,20-23,25-27,30H,8-9,13,16-19H2,1-7H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H,39,41)/t22?,23-,25+,26-,27-,30-/m0/s1
	InChIKey	HVPYLVISSBODEY-AQVZVHCSSA-N
	Synonyms	SCOPULARIDE B; CHEMBL465774
	CAS	NA
	PubChem CID	24899413
	ChEMBL ID	CHEMBL465774

*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:	643.8	ALogp:	4.9
HBD:	5	HBA:	7
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	172.0	Aromatic Rings:	2
Heavy Atoms:	46	QED Weighted:	0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.407	MDCK Permeability:	0.00007090
Pgp-inhibitor:	0.999	Pgp-substrate:	0.948
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.109
30% Bioavailability (F30%):	0.667

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.046	Plasma Protein Binding (PPB):	85.45%
Volume Distribution (VD):	0.409	Fu:	3.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.02
CYP2C19-inhibitor:	0.162	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.356	CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.057
CYP3A4-inhibitor:	0.896	CYP3A4-substrate:	0.17

ADMET: Excretion

Clearance (CL):

4.623

Half-life (T1/2):

0.454

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.758
Drug-inuced Liver Injury (DILI):	0.177	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.526	Maximum Recommended Daily Dose:	0.194
Skin Sensitization:	0.064	Carcinogencity:	0.026
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.075

*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
ENC002514		0.939			D0J7XL		0.360
ENC002373		0.604			D09OOV		0.331
ENC004731		0.542			D0L7LC		0.327
ENC005276		0.530			D02SBQ		0.319
ENC005273		0.518			D0X9PF		0.316
ENC005275		0.503			D02XIY		0.306
ENC003950		0.466			D09ZIO		0.303
ENC005272		0.454			D0D8XY		0.301
ENC005274		0.444			D0M3FJ		0.300
ENC005271		0.441			D0M2YE		0.298

*Note: the compound similarity was calculated by RDKIT.