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 K
	Molecular Formula	C25H26O8
	IUPAC Name*	methyl (2R)-2-[[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
	SMILES	CC1([C@H](CC2=C(O1)C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)OC)C4=CC=C(C=C4)O)C(=O)OC)O)C
	InChI	InChI=1S/C25H26O8/c1-24(2)19(27)12-16-11-14(5-10-18(16)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)15-6-8-17(26)9-7-15/h5-11,19,26-27H,12-13H2,1-4H3/t19-,25+/m0/s1
	InChIKey	KIXPVRZDVZKIHJ-UQBPGWFLSA-N
	Synonyms	Aspernolide K; CHEMBL4211465; methyl (2R)-2-[[(3S)-3-hydroxy-2,2-dimethyl-chroman-6-yl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-furan-2-carboxylate
	CAS	NA
	PubChem CID	134816409
	ChEMBL ID	CHEMBL4211465

*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:	454.5	ALogp:	3.1
HBD:	2	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	112.0	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.972	MDCK Permeability:	0.00002660
Pgp-inhibitor:	0.328	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.931
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.377	Plasma Protein Binding (PPB):	98.55%
Volume Distribution (VD):	0.516	Fu:	2.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.629	CYP1A2-substrate:	0.798
CYP2C19-inhibitor:	0.941	CYP2C19-substrate:	0.443
CYP2C9-inhibitor:	0.933	CYP2C9-substrate:	0.293
CYP2D6-inhibitor:	0.847	CYP2D6-substrate:	0.228
CYP3A4-inhibitor:	0.947	CYP3A4-substrate:	0.825

ADMET: Excretion

Clearance (CL):

9.474

Half-life (T1/2):

0.665

ADMET: Toxicity

hERG Blockers:	0.195	Human Hepatotoxicity (H-HT):	0.763
Drug-inuced Liver Injury (DILI):	0.92	AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.333	Maximum Recommended Daily Dose:	0.927
Skin Sensitization:	0.089	Carcinogencity:	0.416
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.081

*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
ENC002900		0.845			D0Q9ON		0.300
ENC002561		0.686			D06TJJ		0.283
ENC003113		0.642			D08CCE		0.269
ENC003497		0.619			D04UTT		0.261
ENC003493		0.619			D06HBQ		0.260
ENC002376		0.604			D07MGA		0.256
ENC003410		0.569			D01XBA		0.250
ENC003597		0.565			D0Q0PR		0.250
ENC003721		0.541			D06GCK		0.250
ENC002729		0.530			D0R1RS		0.250

*Note: the compound similarity was calculated by RDKIT.