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 i
	Molecular Formula	C24H24O7
	IUPAC Name*	methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
	SMILES	CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C
	InChI	InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
	InChIKey	NGOLMNWQNHWEKU-XMMPIXPASA-N
	Synonyms	butyrolactone i; CHEMBL517026; 87414-49-1; (+)-3''-Dimethylallyl-butyrolactone II; (2R)-2,5-Dihydro-4-hydroxy-2-[[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-2-furancarboxylic acid, methyl ester; 4'-O-Demethylversicolactone D; MEGxm0_000072; SCHEMBL15162502; ACon0_000841; ACon1_002427; DTXSID50236337; BDBM50453566; ZINC27415691; CCG-208782; NCGC00169858-01; NCGC00169858-03; HY-111237; CS-0034724; 2-(3-(3-Methyl-2-butenyl)-4-hydroxybenzyl)-3-(4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2beta-carboxylic acid methyl ester; methyl (R)-4-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate; NCGC00169858-03_C24H24O7_Methyl (2R)-4-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzyl]-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydro-2-furancarboxylate
	CAS	87414-49-1
	PubChem CID	123740
	ChEMBL ID	CHEMBL517026

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid esters	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:	424.4	ALogp:	4.4
HBD:	3	HBA:	7
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	3
Heavy Atoms:	31	QED Weighted:	0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.91	MDCK Permeability:	0.00001860
Pgp-inhibitor:	0.032	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.068
30% Bioavailability (F30%):	0.834

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.022	Plasma Protein Binding (PPB):	98.80%
Volume Distribution (VD):	0.455	Fu:	1.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.332	CYP1A2-substrate:	0.48
CYP2C19-inhibitor:	0.956	CYP2C19-substrate:	0.182
CYP2C9-inhibitor:	0.939	CYP2C9-substrate:	0.949
CYP2D6-inhibitor:	0.871	CYP2D6-substrate:	0.739
CYP3A4-inhibitor:	0.903	CYP3A4-substrate:	0.316

ADMET: Excretion

Clearance (CL):

15.321

Half-life (T1/2):

0.407

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.476
Drug-inuced Liver Injury (DILI):	0.737	AMES Toxicity:	0.091
Rat Oral Acute Toxicity:	0.442	Maximum Recommended Daily Dose:	0.187
Skin Sensitization:	0.167	Carcinogencity:	0.137
Eye Corrosion:	0.003	Eye Irritation:	0.092
Respiratory Toxicity:	0.027

*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
ENC002729		1.000			D0Q0PR		0.333
ENC003113		0.840			D0J7RK		0.324
ENC003410		0.814			D06KYN		0.304
ENC002376		0.755			D0Q9ON		0.293
ENC002552		0.755			D06TJJ		0.287
ENC003721		0.742			D0Y2NE		0.282
ENC002705		0.740			D0D1DI		0.281
ENC005247		0.680			D04KJO		0.281
ENC002571		0.670			D0Q1IT		0.281
ENC005358		0.670			D04XEG		0.281

*Note: the compound similarity was calculated by RDKIT.