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	Shornephine A
	Molecular Formula	C25H26N2O5
	IUPAC Name*	(1R,4S,7S,9S)-4-benzyl-9,14-dihydroxy-1-(2-methylbut-3-en-2-yl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
	SMILES	CC(C)(C=C)[C@]12[C@](C[C@@H]3N1C(=O)[C@@H](OC3=O)CC4=CC=CC=C4)(C5=C(N2)C(=CC=C5)O)O
	InChI	InChI=1S/C25H26N2O5/c1-4-23(2,3)25-24(31,16-11-8-12-18(28)20(16)26-25)14-17-22(30)32-19(21(29)27(17)25)13-15-9-6-5-7-10-15/h4-12,17,19,26,28,31H,1,13-14H2,2-3H3/t17-,19-,24-,25+/m0/s1
	InChIKey	VMKCIRAJEVFSFR-LQTXRJQHSA-N
	Synonyms	Shornephine A; CHEMBL4205964; (1R,4S,7S,9S)-4-benzyl-9,14-dihydroxy-1-(2-methylbut-3-en-2-yl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
	CAS	NA
	PubChem CID	10194855
	ChEMBL ID	CHEMBL4205964

*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: Alpha amino acid esters	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:	434.5	ALogp:	3.6
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	99.1	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.387

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.866	MDCK Permeability:	0.00002240
Pgp-inhibitor:	0.101	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031	Plasma Protein Binding (PPB):	91.47%
Volume Distribution (VD):	0.849	Fu:	4.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.108
CYP2C19-inhibitor:	0.951	CYP2C19-substrate:	0.795
CYP2C9-inhibitor:	0.966	CYP2C9-substrate:	0.873
CYP2D6-inhibitor:	0.645	CYP2D6-substrate:	0.137
CYP3A4-inhibitor:	0.971	CYP3A4-substrate:	0.954

ADMET: Excretion

Clearance (CL):

6.183

Half-life (T1/2):

0.234

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.156
Drug-inuced Liver Injury (DILI):	0.899	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.851	Maximum Recommended Daily Dose:	0.942
Skin Sensitization:	0.27	Carcinogencity:	0.94
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.493

*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		0.432			D01TSI		0.317
ENC004262		0.422			D0V3ZA		0.309
ENC002365		0.417			D09NNH		0.299
ENC002594		0.412			D0SP3D		0.298
ENC006112		0.410			D06ZPS		0.276
ENC003246		0.389			D0D7KC		0.275
ENC003221		0.389			D0I0DL		0.274
ENC004609		0.387			D0QV5T		0.274
ENC004645		0.382			D0E3OF		0.273
ENC004607		0.366			D0J5YC		0.272

*Note: the compound similarity was calculated by RDKIT.