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 B
	Molecular Formula	C45H75N7O11
	IUPAC Name*	3-[3-butan-2-yl-22-dodecan-2-yl-2-hydroxy-18-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-5,8,11,14,17,20-hexaoxo-1-oxa-4,7,10,13,16,19-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(C(C)CC)C(O)O1
	InChI	InChI=1S/C45H75N7O11/c1-8-10-11-12-13-14-15-16-17-27(4)35-25-37(56)51-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(22-23-36(46)55)42(59)50-34(24-31-18-20-32(54)21-19-31)43(60)52-38(26(3)9-2)45(62)63-35/h18-21,26-30,33-35,38-39,45,53-54,62H,8-17,22-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,56)(H,52,60)/t26-,27+,28-,29+,30+,33-,34+,35-,38-,39+,45?/m0/s1
	InChIKey	OVHWQJHLBINYHD-NZNIQKMVSA-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: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Oligopeptides	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:	890.13	ALogp:	1.8
HBD:	10	HBA:	11
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	287.6	Aromatic Rings:	2
Heavy Atoms:	63	QED Weighted:	0.096

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.78	MDCK Permeability:	0.00003300
Pgp-inhibitor:	0.972	Pgp-substrate:	0.937
Human Intestinal Absorption (HIA):	0.887	20% Bioavailability (F20%):	0.98
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	94.87%
Volume Distribution (VD):	0.487	Fu:	2.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.029
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.21	CYP2C9-substrate:	0.05
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.065
CYP3A4-inhibitor:	0.712	CYP3A4-substrate:	0.142

ADMET: Excretion

Clearance (CL):

2.16

Half-life (T1/2):

0.622

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.879
Drug-inuced Liver Injury (DILI):	0.022	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.257	Maximum Recommended Daily Dose:	0.18
Skin Sensitization:	0.033	Carcinogencity:	0.005
Eye Corrosion:	0.003	Eye Irritation:	0.002
Respiratory Toxicity:	0.004

*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		0.832			D0M3FJ		0.404
ENC005273		0.829			D02SBQ		0.402
ENC003950		0.797			D00ZCN		0.380
ENC005271		0.789			D08FJL		0.377
ENC005272		0.782			D0D8XY		0.373
ENC005276		0.723			D09OOV		0.355
ENC003684		0.589			D09PZZ		0.347
ENC003716		0.555			D0M2YE		0.340
ENC001506		0.515			D02XIY		0.336
ENC002514		0.480			D0N4OW		0.326

*Note: the compound similarity was calculated by RDKIT.