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[N-methyl-L-alanyl-beta-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-(3S)-3-methyl-L-prolyl-L-isoleucyl-N-methyl-L-isoleucyl]
	Molecular Formula	C32H55N5O7
	IUPAC Name*	(3R,10S,13S,16S,19S,20S)-13,16-bis[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
	SMILES	CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CC[C@@H]([C@H]2C(=O)N1)C)CC(C)C)C)C)[C@@H](C)CC)C
	InChI	InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19-,20-,21-,22-,23+,25-,26-,27-/m0/s1
	InChIKey	AIPPDKJKKDOWTJ-MKUQIKACSA-N
	Synonyms	Homodestcardin; 917382-84-4; cyclo[N-methyl-L-alanyl-beta-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-(3S)-3-methyl-L-prolyl-L-isoleucyl-N-methyl-L-isoleucyl]; (3R,10S,13S,16S,19S,20S)-13,16-bis[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone; HY-P3107; CS-0145449
	CAS	NA
	PubChem CID	139586683
	ChEMBL ID	NA

*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:	621.8	ALogp:	3.6
HBD:	2	HBA:	7
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	145.0	Aromatic Rings:	2
Heavy Atoms:	44	QED Weighted:	0.434

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.209	MDCK Permeability:	0.00001130
Pgp-inhibitor:	0.998	Pgp-substrate:	0.591
Human Intestinal Absorption (HIA):	0.082	20% Bioavailability (F20%):	0.047
30% Bioavailability (F30%):	0.506

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.126	Plasma Protein Binding (PPB):	84.76%
Volume Distribution (VD):	0.607	Fu:	3.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.052
CYP2C19-inhibitor:	0.088	CYP2C19-substrate:	0.727
CYP2C9-inhibitor:	0.095	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.901	CYP3A4-substrate:	0.566

ADMET: Excretion

Clearance (CL):

6.608

Half-life (T1/2):

0.661

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.932
Drug-inuced Liver Injury (DILI):	0.954	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.086	Maximum Recommended Daily Dose:	0.303
Skin Sensitization:	0.096	Carcinogencity:	0.023
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.027

*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
ENC003271		0.855			D0O3YF		0.274
ENC003645		0.714			D0L9HX		0.271
ENC003559		0.390			D05AFC		0.254
ENC002857		0.388			D08FJL		0.252
ENC005449		0.388			D0L7LC		0.251
ENC003692		0.369			D0P8IV		0.245
ENC002484		0.357			D02SBQ		0.243
ENC002129		0.355			D06YFA		0.230
ENC002373		0.353			D00ZCN		0.230
ENC005563		0.347			D0D8XY		0.228

*Note: the compound similarity was calculated by RDKIT.