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	Mevinic acid
	Molecular Formula	C23H36O6
	IUPAC Name*	(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
	SMILES	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O
	InChI	InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
	InChIKey	BOZILQFLQYBIIY-INTXDZFKSA-N
	Synonyms	Mevinic acid; Mevastatin acid; Compactin acid; Mevastatin hydroxy acid; Mevastatin (acid form); ML 236B acid; 1R89KK61YI; 84064-38-0; (3r,5r)-3,5-Dihydroxy-7-[(1s,2s,8s,8ar)-2-Methyl-8-{[(2s)-2-Methylbutanoyl]oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl]heptanoic Acid; eptanoic acid; Compactic acid; ML-236B acid; UNII-1R89KK61YI; CHEMBL503456; SCHEMBL8191581; CHEBI:39508; ZINC4134477; Q27252788; (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h; 1-NAPHTHALENEHEPTANOIC ACID, 1,2,6,7,8,8A-HEXAHYDRO-.BETA.,.DELTA.-DIHYDROXY-2-METHYL-8-((2S)-2-METHYL-1-OXOBUTOXY)-, (.BETA.R,.DELTA.R,1S,2S,8S,8AR)-; 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-beta,delta-dihydroxy-2-methyl-8-((2S)-2-methyl-1-oxobutoxy)-, (betaR,deltaR,1S,2S,8S,8aR)-
	CAS	84064-38-0
	PubChem CID	446154
	ChEMBL ID	CHEMBL503456

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Hydroxy acids and derivat Subclass: Medium-chain hydroxy acid Direct Parent: Medium-chain hydroxy acid	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:	408.5	ALogp:	3.1
HBD:	3	HBA:	6
Rotatable Bonds:	11	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	2
Heavy Atoms:	29	QED Weighted:	0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.383	MDCK Permeability:	0.00003340
Pgp-inhibitor:	0.001	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.832	20% Bioavailability (F20%):	0.994
30% Bioavailability (F30%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.14	Plasma Protein Binding (PPB):	81.71%
Volume Distribution (VD):	0.52	Fu:	8.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.055
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.77
CYP2C9-inhibitor:	0.006	CYP2C9-substrate:	0.556
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.162	CYP3A4-substrate:	0.63

ADMET: Excretion

Clearance (CL):

13.857

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.11	Human Hepatotoxicity (H-HT):	0.946
Drug-inuced Liver Injury (DILI):	0.015	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.079	Maximum Recommended Daily Dose:	0.986
Skin Sensitization:	0.955	Carcinogencity:	0.586
Eye Corrosion:	0.004	Eye Irritation:	0.056
Respiratory Toxicity:	0.951

*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
ENC006006		0.663			D02RQU		0.778
ENC000662		0.539			D06WTZ		0.420
ENC006008		0.495			D0H0ND		0.309
ENC006007		0.427			D01WUA		0.274
ENC002580		0.420			D0C6NM		0.248
ENC002912		0.414			D01QIN		0.236
ENC000994		0.412			D03KIA		0.226
ENC004385		0.307			D01STB		0.226
ENC004384		0.307			D0ZI4H		0.225
ENC005083		0.289			D0N3NO		0.224

*Note: the compound similarity was calculated by RDKIT.