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	4-Epi-seco-shornephine a methyl ester
	Molecular Formula	C26H30N2O6
	IUPAC Name*	methyl (2R)-3-[(3R)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoate
	SMILES	CC(C)(C=C)[C@@]1(C2=C(C(=CC=C2)O)NC1=O)C[C@H](C(=O)OC)NC(=O)[C@H](CC3=CC=CC=C3)O
	InChI	InChI=1S/C26H30N2O6/c1-5-25(2,3)26(17-12-9-13-19(29)21(17)28-24(26)33)15-18(23(32)34-4)27-22(31)20(30)14-16-10-7-6-8-11-16/h5-13,18,20,29-30H,1,14-15H2,2-4H3,(H,27,31)(H,28,33)/t18-,20+,26-/m1/s1
	InChIKey	NLJQJJGYCFVOFQ-ZTEVPRNISA-N
	Synonyms	4-epi-seco-shornephine a methyl ester
	CAS	NA
	PubChem CID	156580566
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: N-acyl-alpha amino acids	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:	466.5	ALogp:	3.2
HBD:	4	HBA:	6
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	125.0	Aromatic Rings:	3
Heavy Atoms:	34	QED Weighted:	0.256

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.793	MDCK Permeability:	0.00002540
Pgp-inhibitor:	0.356	Pgp-substrate:	0.134
Human Intestinal Absorption (HIA):	0.038	20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.163	Plasma Protein Binding (PPB):	90.93%
Volume Distribution (VD):	0.423	Fu:	15.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.24
CYP2C19-inhibitor:	0.294	CYP2C19-substrate:	0.792
CYP2C9-inhibitor:	0.735	CYP2C9-substrate:	0.931
CYP2D6-inhibitor:	0.166	CYP2D6-substrate:	0.223
CYP3A4-inhibitor:	0.927	CYP3A4-substrate:	0.866

ADMET: Excretion

Clearance (CL):

1.878

Half-life (T1/2):

0.686

ADMET: Toxicity

hERG Blockers:	0.073	Human Hepatotoxicity (H-HT):	0.246
Drug-inuced Liver Injury (DILI):	0.24	AMES Toxicity:	0.113
Rat Oral Acute Toxicity:	0.624	Maximum Recommended Daily Dose:	0.217
Skin Sensitization:	0.05	Carcinogencity:	0.041
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.059

*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
ENC004263		0.867			D0RA5Q		0.345
ENC001985		0.422			D0D7KC		0.333
ENC004235		0.383			D02NEH		0.324
ENC003221		0.346			D0A8XN		0.322
ENC003246		0.346			D0SH3I		0.315
ENC004496		0.346			D0BV3J		0.315
ENC004495		0.346			D05OFX		0.312
ENC004497		0.337			D0U3EC		0.312
ENC005251		0.336			D0T0KA		0.310
ENC002862		0.333			D0L0SW		0.309

*Note: the compound similarity was calculated by RDKIT.