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 A
	Molecular Formula	C45H73N7O11
	IUPAC Name*	3-[22-dodecan-2-yl-19-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-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(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)O1
	InChI	InChI=1S/C45H73N7O11/c1-8-9-10-11-12-13-14-15-16-27(4)36-25-38(56)52-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(21-22-37(46)55)42(59)50-34(24-31-17-19-32(54)20-18-31)43(60)51-35(23-26(2)3)45(62)63-36/h17-20,26-30,33-36,39,53-54H,8-16,21-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,60)(H,52,56)/t27-,28+,29-,30-,33+,34-,35+,36+,39-/m1/s1
	InChIKey	SFSVEGYBMXFUOI-GLUHNORLSA-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:	888.12	ALogp:	2.1
HBD:	9	HBA:	11
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	284.4	Aromatic Rings:	2
Heavy Atoms:	63	QED Weighted:	0.076

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.683	MDCK Permeability:	0.00005520
Pgp-inhibitor:	0.985	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.711	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	89.63%
Volume Distribution (VD):	0.394	Fu:	4.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.02
CYP2C19-inhibitor:	0.071	CYP2C19-substrate:	0.045
CYP2C9-inhibitor:	0.314	CYP2C9-substrate:	0.118
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.074
CYP3A4-inhibitor:	0.781	CYP3A4-substrate:	0.093

ADMET: Excretion

Clearance (CL):

2.905

Half-life (T1/2):

0.527

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.933
Drug-inuced Liver Injury (DILI):	0.028	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.217	Maximum Recommended Daily Dose:	0.257
Skin Sensitization:	0.039	Carcinogencity:	0.009
Eye Corrosion:	0.003	Eye Irritation:	0.002
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
ENC005275		0.915			D0M3FJ		0.415
ENC005274		0.829			D02SBQ		0.408
ENC005271		0.828			D09OOV		0.387
ENC003950		0.825			D08FJL		0.377
ENC005272		0.801			D0D8XY		0.363
ENC005276		0.750			D09PZZ		0.361
ENC003684		0.604			D00ZCN		0.361
ENC003716		0.569			D0M2YE		0.359
ENC002514		0.557			D0K7NQ		0.357
ENC001506		0.534			D0J7XL		0.355

*Note: the compound similarity was calculated by RDKIT.