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	Epilovastatin
	Molecular Formula	C24H36O5
	IUPAC Name*	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
	SMILES	CC[C@@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
	InChI	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,21-,23-/m0/s1
	InChIKey	PCZOHLXUXFIOCF-YPQFMRJXSA-N
	Synonyms	Epilovastatin; Epi Lovastatin; 79952-44-6; S9XFL13C1F; [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate; CHEMBL4088701; (1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate; Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2R)-; Monacolin K; UNII-S9XFL13C1F; Simvastatin specified impurity F [EP]; Simvastatin impurity, epilovastatin- [USP]; Simvastatin EP Impurity F;; DTXSID401317715; ZINC8681779; BDBM50254788; SIMVASTATIN IMPURITY F [EP IMPURITY]; Q27289098; SIMVASTATIN IMPURITY, EPILOVASTATIN- [USP IMPURITY]; (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-Methylbutanoate (Epilovastatin)
	CAS	79952-44-6
	PubChem CID	40785065
	ChEMBL ID	CHEMBL4088701

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Delta valerolactones Direct Parent: Delta valerolactones	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:	404.5	ALogp:	4.3
HBD:	1	HBA:	5
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	72.8	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.646

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.776	MDCK Permeability:	0.00004130
Pgp-inhibitor:	1	Pgp-substrate:	0.194
Human Intestinal Absorption (HIA):	0.02	20% Bioavailability (F20%):	0.999
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.167	Plasma Protein Binding (PPB):	94.90%
Volume Distribution (VD):	1.449	Fu:	2.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.067	CYP1A2-substrate:	0.048
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.786
CYP2C9-inhibitor:	0.109	CYP2C9-substrate:	0.063
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.852	CYP3A4-substrate:	0.746

ADMET: Excretion

Clearance (CL):

13.088

Half-life (T1/2):

0.548

ADMET: Toxicity

hERG Blockers:	0.768	Human Hepatotoxicity (H-HT):	0.981
Drug-inuced Liver Injury (DILI):	0.559	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.107	Maximum Recommended Daily Dose:	0.995
Skin Sensitization:	0.973	Carcinogencity:	0.108
Eye Corrosion:	0.004	Eye Irritation:	0.05
Respiratory Toxicity:	0.95

*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
ENC006007		0.775			D06WTZ		1.000
ENC000662		0.775			D0H0ND		0.780
ENC002912		0.717			D02RQU		0.477
ENC001935		0.674			D0Y7IU		0.239
ENC002332		0.578			D04QNO		0.239
ENC006006		0.533			D00XPC		0.235
ENC001102		0.420			D0D2TN		0.234
ENC006008		0.327			D00GOS		0.230
ENC004385		0.304			D0F1EX		0.230
ENC004384		0.304			D03IKT		0.230

*Note: the compound similarity was calculated by RDKIT.