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	Dehydro Lovastatin
	Molecular Formula	C24H34O4
	IUPAC Name*	[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-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]3CC=CC(=O)O3)C
	InChI	InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3/t15-,16-,17-,19-,20-,21-,23-/m0/s1
	InChIKey	SPIVMHAGTHFLMO-OCAGQIGWSA-N
	Synonyms	Dehydro Lovastatin; Dehydromonacolin K; 109273-98-5; Anhydrolovastatin; 2BW5MV3UB3; Dehydrolovastatin; [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate; L 642257; (1S,3R,7S,8S,8aR)-3,7-Dimethyl-8-(2-((2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate; (S)-(1S,3R,7S,8S,8aR)-3,7-Dimethyl-8-(2-((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate; Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-8-(2-((2R)-3,6-dihydro-6-oxo-2H-pyran-2-yl)ethyl)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl ester, (2S)-; Dehydrolovostatin; (1S,3R,7S,8S,8aR)-3,7-Dimethyl-8-[2-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl (2S)-2-Methylbutanoate (Dehydrolovastatin); (1S,3R,7S,8S,8aR)-3,7-Dimethyl-8-{2-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate; Dehydrolovastatin [EP]; starbld0027803; UNII-2BW5MV3UB3; Lovastatin impurity C [EP]; CHEMBL3946905; DTXSID40747447; ZINC65739660; DEHYDROLOVASTATIN [EP IMPURITY]; .ALPHA.,.BETA.-DEHYDROLOVASTATIN; LOVASTATIN IMPURITY C [EP IMPURITY]; Dehydrolovastatin 100 microg/mL in Acetonitrile; J-002256
	CAS	109273-98-5
	PubChem CID	71315317
	ChEMBL ID	CHEMBL3946905

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Dihydropyranones	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:	386.5	ALogp:	5.4
HBD:	0	HBA:	4
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	52.6	Aromatic Rings:	3
Heavy Atoms:	28	QED Weighted:	0.578

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.698	MDCK Permeability:	0.00001510
Pgp-inhibitor:	1	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.094	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.071	Plasma Protein Binding (PPB):	96.95%
Volume Distribution (VD):	1.969	Fu:	2.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.404	CYP1A2-substrate:	0.068
CYP2C19-inhibitor:	0.119	CYP2C19-substrate:	0.737
CYP2C9-inhibitor:	0.347	CYP2C9-substrate:	0.058
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.063
CYP3A4-inhibitor:	0.866	CYP3A4-substrate:	0.69

ADMET: Excretion

Clearance (CL):

11.459

Half-life (T1/2):

0.479

ADMET: Toxicity

hERG Blockers:	0.632	Human Hepatotoxicity (H-HT):	0.972
Drug-inuced Liver Injury (DILI):	0.612	AMES Toxicity:	0.108
Rat Oral Acute Toxicity:	0.236	Maximum Recommended Daily Dose:	0.966
Skin Sensitization:	0.956	Carcinogencity:	0.103
Eye Corrosion:	0.004	Eye Irritation:	0.026
Respiratory Toxicity:	0.891

*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		0.733			D06WTZ		0.717
ENC002580		0.717			D0H0ND		0.553
ENC000662		0.576			D02RQU		0.459
ENC006006		0.528			D0D4IH		0.225
ENC001935		0.449			D05AFC		0.215
ENC001102		0.414			D0Y7IU		0.215
ENC002332		0.400			D04QNO		0.215
ENC006008		0.321			D0M6VK		0.212
ENC004384		0.297			D04LHJ		0.210
ENC004385		0.297			D0D2TN		0.208

*Note: the compound similarity was calculated by RDKIT.