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 E
	Molecular Formula	C44H71N7O11
	IUPAC Name*	3-[3-butan-2-yl-22-dodecan-2-yl-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,18-hexazacyclodocos-9-yl]propanamide
	SMILES	CCCCCCCCCCC(C)C1CC(=O)NC(CO)C(=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/C44H71N7O11/c1-7-9-10-11-12-13-14-15-16-27(4)35-24-37(55)48-34(25-52)43(60)47-28(5)39(56)46-29(6)40(57)49-32(21-22-36(45)54)41(58)50-33(23-30-17-19-31(53)20-18-30)42(59)51-38(26(3)8-2)44(61)62-35/h17-20,26-29,32-35,38,52-53H,7-16,21-25H2,1-6H3,(H2,45,54)(H,46,56)(H,47,60)(H,48,55)(H,49,57)(H,50,58)(H,51,59)/t26-,27+,28-,29+,32-,33+,34+,35-,38-/m0/s1
	InChIKey	CTVPNAKLCWVKIP-ZJTOALGOSA-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:	874.09	ALogp:	1.7
HBD:	9	HBA:	11
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	284.4	Aromatic Rings:	2
Heavy Atoms:	62	QED Weighted:	0.076

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.686	MDCK Permeability:	0.00004850
Pgp-inhibitor:	0.993	Pgp-substrate:	0.963
Human Intestinal Absorption (HIA):	0.905	20% Bioavailability (F20%):	0.98
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	64.20%
Volume Distribution (VD):	0.351	Fu:	14.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.019
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.043
CYP2C9-inhibitor:	0.158	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.044
CYP3A4-inhibitor:	0.701	CYP3A4-substrate:	0.077

ADMET: Excretion

Clearance (CL):

2.144

Half-life (T1/2):

0.544

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.75
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.224
Skin Sensitization:	0.046	Carcinogencity:	0.008
Eye Corrosion:	0.003	Eye Irritation:	0.002
Respiratory Toxicity:	0.005

*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
ENC005275		0.842			D0M3FJ		0.418
ENC005276		0.837			D02SBQ		0.383
ENC003950		0.834			D08FJL		0.380
ENC005273		0.828			D05HPI		0.365
ENC005272		0.800			D0D8XY		0.365
ENC005274		0.789			D09PZZ		0.364
ENC003684		0.573			D09OOV		0.353
ENC001506		0.545			D00ZCN		0.349
ENC003716		0.539			D0M2YE		0.347
ENC003247		0.527			D0U7SH		0.345

*Note: the compound similarity was calculated by RDKIT.