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	acuminatum D
	Molecular Formula	C41H65N7O10
	IUPAC Name*	3-[3-butan-2-yl-22-decan-2-yl-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
	SMILES	CCCCCCCCC(C)C1CC(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)CC)C(=O)O1
	InChI	InChI=1S/C41H65N7O10/c1-7-9-10-11-12-13-14-25(4)32-22-34(51)43-23-35(52)44-26(5)37(53)45-27(6)38(54)46-30(19-20-33(42)50)39(55)47-31(21-28-15-17-29(49)18-16-28)40(56)48-36(24(3)8-2)41(57)58-32/h15-18,24-27,30-32,36,49H,7-14,19-23H2,1-6H3,(H2,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t24-,25+,26-,27+,30-,31+,32-,36-/m0/s1
	InChIKey	HNBJBGLBRFZKFQ-FGIQGMPMSA-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: 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:	816.01	ALogp:	1.5
HBD:	8	HBA:	10
Rotatable Bonds:	15	Lipinski's rule of five:	Rejected
Polar Surface Area:	264.2	Aromatic Rings:	2
Heavy Atoms:	58	QED Weighted:	0.094

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.67	MDCK Permeability:	0.00005830
Pgp-inhibitor:	0.997	Pgp-substrate:	0.975
Human Intestinal Absorption (HIA):	0.521	20% Bioavailability (F20%):	0.882
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	87.37%
Volume Distribution (VD):	0.358	Fu:	4.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.021
CYP2C19-inhibitor:	0.07	CYP2C19-substrate:	0.044
CYP2C9-inhibitor:	0.268	CYP2C9-substrate:	0.034
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.046
CYP3A4-inhibitor:	0.801	CYP3A4-substrate:	0.065

ADMET: Excretion

Clearance (CL):

3.005

Half-life (T1/2):

0.566

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.665
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.607	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.034	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.002

*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
ENC005271		0.837			D0M3FJ		0.420
ENC005275		0.781			D08FJL		0.402
ENC003950		0.766			D02SBQ		0.389
ENC005273		0.750			D0D8XY		0.382
ENC005272		0.733			D09PZZ		0.364
ENC005274		0.723			D0U7SH		0.349
ENC002514		0.571			D0M2YE		0.347
ENC003684		0.531			D0X9PF		0.346
ENC002515		0.530			D0N4OW		0.342
ENC003716		0.498			D09OOV		0.334

*Note: the compound similarity was calculated by RDKIT.