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	Butyrolactone V
	Molecular Formula	C24H24O8
	IUPAC Name*	methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
	SMILES	CC1([C@H](CC2=C(O1)C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C
	InChI	InChI=1S/C24H24O8/c1-23(2)18(26)11-15-10-13(4-9-17(15)31-23)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18-,24+/m0/s1
	InChIKey	NSXYYYUKWBLFQH-MHECFPHRSA-N
	Synonyms	Butyrolactone V; 1151509-01-1; (2R)-2-[[(3S)-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-2,5-dihydro-4-hydroxy-3-(4-hydroxyphenyl)-5-oxo-2-Furancarboxylic acid, methyl ester; methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate; Butyrolactone derivative; CHEMBL2035563; HY-N8383; CS-0143793; J3.646.199C; (R)-4-Hydroxy-2-[[(S)-2,2-dimethyl-3-hydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid methyl ester; methyl (2R)-4-hydroxy-2-[[(3S)-3-hydroxy-2,2-dimethyl-chroman-6-yl]methyl]-3-(4-hydroxyphenyl)-5-oxo-furan-2-carboxylate
	CAS	NA
	PubChem CID	70685955
	ChEMBL ID	CHEMBL2035563

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	440.4	ALogp:	2.8
HBD:	3	HBA:	8
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	123.0	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.096	MDCK Permeability:	0.00002190
Pgp-inhibitor:	0.339	Pgp-substrate:	0.045
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.193
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.084	Plasma Protein Binding (PPB):	96.44%
Volume Distribution (VD):	0.349	Fu:	3.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.047	CYP1A2-substrate:	0.534
CYP2C19-inhibitor:	0.845	CYP2C19-substrate:	0.389
CYP2C9-inhibitor:	0.864	CYP2C9-substrate:	0.685
CYP2D6-inhibitor:	0.119	CYP2D6-substrate:	0.416
CYP3A4-inhibitor:	0.89	CYP3A4-substrate:	0.599

ADMET: Excretion

Clearance (CL):

11.101

Half-life (T1/2):

0.264

ADMET: Toxicity

hERG Blockers:	0.11	Human Hepatotoxicity (H-HT):	0.595
Drug-inuced Liver Injury (DILI):	0.653	AMES Toxicity:	0.078
Rat Oral Acute Toxicity:	0.682	Maximum Recommended Daily Dose:	0.948
Skin Sensitization:	0.084	Carcinogencity:	0.648
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.098

*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
ENC003498		0.845			D06TJJ		0.301
ENC002561		0.794			D0Q9ON		0.275
ENC002376		0.716			D07MGA		0.274
ENC003721		0.650			D0J7RK		0.271
ENC002571		0.633			D01XBA		0.264
ENC000875		0.632			D0JY8T		0.258
ENC002729		0.632			D04UTT		0.258
ENC002552		0.620			D0AZ8C		0.257
ENC002705		0.609			D06HBQ		0.257
ENC002711		0.609			D00LFB		0.256

*Note: the compound similarity was calculated by RDKIT.