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	Monacolin J
	Molecular Formula	C19H28O4
	IUPAC Name*	(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
	SMILES	C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O
	InChI	InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1
	InChIKey	ZDFOBOYQVYMVCW-IRUSZSJRSA-N
	Synonyms	Monacolin J; Lovastatin Diol Lactone; 79952-42-4; Antibiotic MB 530A; P5IQ0SI56N; UNII-P5IQ0SI56N; monakolin j; 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one; monacolin J lactone; SCHEMBL1820283; CHEBI:79034; DTXSID801031414; (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one; ZINC14594736; AKOS022183350; ES-2535; HY-104051; CS-0027590; Q15720548; (4R)-4alpha-Hydroxy-6beta-[2-[(1S)-2beta,6alpha-dimethyl-8alpha-hydroxy-1,2,6,7,8,8abeta-hexahydronaphthalene-1beta-yl]ethyl]tetrahydro-2H-pyran-2-one; (4R,6R)-4-hydroxy-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}tetrahydro-2H-pyran-2-one; 2H-PYRAN-2-ONE, 6-(2-((1S,2S,6R,8S,8AR)-1,2,6,7,8,8A-HEXAHYDRO-8-HYDROXY-2,6-DIMETHYL-1-NAPHTHALENYL)ETHYL)TETRAHYDRO-4-HYDROXY-, (4R,6R)-; 2H-Pyran-2-one, 6-(2-(1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl)ethyl)tetrahydro-4-hydroxy-; Lovastatin Diol Lactone ((4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthalenyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one)
	CAS	79952-42-4
	PubChem CID	9905162
	ChEMBL ID	NA

*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:	320.4	ALogp:	2.3
HBD:	2	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	3
Heavy Atoms:	23	QED Weighted:	0.782

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.814	MDCK Permeability:	0.00003250
Pgp-inhibitor:	0.974	Pgp-substrate:	0.96
Human Intestinal Absorption (HIA):	0.389	20% Bioavailability (F20%):	0.993
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.37	Plasma Protein Binding (PPB):	91.74%
Volume Distribution (VD):	1.286	Fu:	4.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.045	CYP1A2-substrate:	0.065
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.798
CYP2C9-inhibitor:	0.026	CYP2C9-substrate:	0.091
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.067
CYP3A4-inhibitor:	0.659	CYP3A4-substrate:	0.605

ADMET: Excretion

Clearance (CL):

13.52

Half-life (T1/2):

0.773

ADMET: Toxicity

hERG Blockers:	0.72	Human Hepatotoxicity (H-HT):	0.968
Drug-inuced Liver Injury (DILI):	0.046	AMES Toxicity:	0.069
Rat Oral Acute Toxicity:	0.123	Maximum Recommended Daily Dose:	0.995
Skin Sensitization:	0.967	Carcinogencity:	0.329
Eye Corrosion:	0.012	Eye Irritation:	0.255
Respiratory Toxicity:	0.952

*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
ENC002332		0.703			D06WTZ		0.674
ENC002580		0.674			D0H0ND		0.659
ENC000662		0.543			D02RQU		0.295
ENC006007		0.495			D03IKT		0.241
ENC002912		0.449			D0F1EX		0.241
ENC003241		0.350			D00GOS		0.230
ENC006006		0.321			D04QNO		0.230
ENC005864		0.317			D0Y7IU		0.230
ENC006008		0.313			D08PIQ		0.223
ENC004384		0.300			D0V9DZ		0.212

*Note: the compound similarity was calculated by RDKIT.