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	Aspernolide B
	Molecular Formula	C24H26O8
	IUPAC Name*	methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
	SMILES	CC(C)(CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)O
	InChI	InChI=1S/C24H26O8/c1-23(2,30)11-10-16-12-14(4-9-18(16)26)13-24(22(29)31-3)19(20(27)21(28)32-24)15-5-7-17(25)8-6-15/h4-9,12,25-27,30H,10-11,13H2,1-3H3/t24-/m1/s1
	InChIKey	MJCHJLWNXODVGT-XMMPIXPASA-N
	Synonyms	Aspernolide B; methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
	CAS	NA
	PubChem CID	25243208
	ChEMBL ID	NA

*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:	442.5	ALogp:	3.0
HBD:	4	HBA:	8
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	134.0	Aromatic Rings:	3
Heavy Atoms:	32	QED Weighted:	0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.019	MDCK Permeability:	0.00001780
Pgp-inhibitor:	0.071	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.03	20% Bioavailability (F20%):	0.204
30% Bioavailability (F30%):	0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.027	Plasma Protein Binding (PPB):	95.27%
Volume Distribution (VD):	0.292	Fu:	3.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.08	CYP1A2-substrate:	0.532
CYP2C19-inhibitor:	0.879	CYP2C19-substrate:	0.17
CYP2C9-inhibitor:	0.911	CYP2C9-substrate:	0.945
CYP2D6-inhibitor:	0.541	CYP2D6-substrate:	0.711
CYP3A4-inhibitor:	0.891	CYP3A4-substrate:	0.389

ADMET: Excretion

Clearance (CL):

12.251

Half-life (T1/2):

0.61

ADMET: Toxicity

hERG Blockers:	0.028	Human Hepatotoxicity (H-HT):	0.183
Drug-inuced Liver Injury (DILI):	0.45	AMES Toxicity:	0.167
Rat Oral Acute Toxicity:	0.545	Maximum Recommended Daily Dose:	0.108
Skin Sensitization:	0.077	Carcinogencity:	0.072
Eye Corrosion:	0.003	Eye Irritation:	0.054
Respiratory Toxicity:	0.016

*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
ENC002705		0.814			D0J7RK		0.342
ENC002711		0.814			D06KYN		0.333
ENC002729		0.755			D0Q9ON		0.310
ENC000875		0.755			D04UTT		0.289
ENC002376		0.740			D04XEG		0.287
ENC003721		0.708			D07UBG		0.285
ENC003493		0.705			D04AIT		0.283
ENC003497		0.705			D06TJJ		0.282
ENC002571		0.656			D00LFB		0.281
ENC003113		0.636			D0U3YB		0.278

*Note: the compound similarity was calculated by RDKIT.