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	(-)-Oxysporidinone
	Molecular Formula	C28H43NO6
	IUPAC Name*	5-[(1R,2S)-1,2-dihydroxy-4-oxocyclohexyl]-3-[(5S)-6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-1-methylpyridin-2-one
	SMILES	CCC(C)CC(C)/C=C(\C)/C1[C@H](CCC(O1)C2=C(C(=CN(C2=O)C)[C@@]3(CCC(=O)C[C@@H]3O)O)O)C
	InChI	InChI=1S/C28H43NO6/c1-7-16(2)12-17(3)13-19(5)26-18(4)8-9-22(35-26)24-25(32)21(15-29(6)27(24)33)28(34)11-10-20(30)14-23(28)31/h13,15-18,22-23,26,31-32,34H,7-12,14H2,1-6H3/b19-13+/t16?,17?,18-,22?,23-,26?,28+/m0/s1
	InChIKey	CYNJYGDSSURTLH-WJNWFAJISA-N
	Synonyms	(-)-oxysporidinone; CHEMBL220477
	CAS	NA
	PubChem CID	54727740
	ChEMBL ID	CHEMBL220477

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene glycosides Direct Parent: Terpene glycosides	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:	489.6	ALogp:	2.6
HBD:	3	HBA:	6
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	3
Heavy Atoms:	35	QED Weighted:	0.474

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.714	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.943	Pgp-substrate:	0.948
Human Intestinal Absorption (HIA):	0.844	20% Bioavailability (F20%):	0.197
30% Bioavailability (F30%):	0.945

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.953	Plasma Protein Binding (PPB):	92.44%
Volume Distribution (VD):	1.471	Fu:	3.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.821
CYP2C19-inhibitor:	0.05	CYP2C19-substrate:	0.914
CYP2C9-inhibitor:	0.198	CYP2C9-substrate:	0.928
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.281
CYP3A4-inhibitor:	0.242	CYP3A4-substrate:	0.42

ADMET: Excretion

Clearance (CL):

9.641

Half-life (T1/2):

0.122

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.632
Drug-inuced Liver Injury (DILI):	0.17	AMES Toxicity:	0.087
Rat Oral Acute Toxicity:	0.894	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.148	Carcinogencity:	0.151
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.94

*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
ENC002361		0.781			D0W2EK		0.262
ENC005829		0.621			D08SVH		0.231
ENC003476		0.586			D0T5XN		0.228
ENC003004		0.586			D04VIS		0.227
ENC004957		0.583			D0L7AS		0.226
ENC004958		0.415			D02IQY		0.224
ENC002816		0.361			D0Y7LD		0.221
ENC004038		0.291			D0I2SD		0.218
ENC002888		0.290			D04SFH		0.218
ENC005630		0.290			D06YFA		0.217

*Note: the compound similarity was calculated by RDKIT.