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	Aurasperone E
	Molecular Formula	C32H28O11
	IUPAC Name*	10-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
	SMILES	CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C5=C(C6=C(C=C5C=C4OC)OC(CC6=O)(C)O)O)OC)O
	InChI	InChI=1S/C32H28O11/c1-13-7-17(33)26-29(36)23-16(10-15(38-3)11-20(23)40-5)24(31(26)42-13)27-19(39-4)8-14-9-21-25(18(34)12-32(2,37)43-21)28(35)22(14)30(27)41-6/h7-11,35-37H,12H2,1-6H3
	InChIKey	XQLGSHUQZMPBGG-UHFFFAOYSA-N
	Synonyms	Aurasperone E; 71722-01-5; N3TET3875D; UNII-N3TET3875D; Fonsecinone D; 2,3-Dihydro-2-hydroxyaurasperone A; 10-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one; MEGxm0_000088; ACon0_001058; DTXSID20992337; CHEBI:169831; Q27284518; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,3-DIHYDRO-2,5,5'-TRIHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL-; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,3-DIHYDRO-2,5,5'-TRIHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL-, (S)-; 10-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one; 2,5,5'-Trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2,3-dihydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione; 2,5-DIHYDROXY-7-{5-HYDROXY-6,8-DIMETHOXY-2-METHYL-4-OXO-4H-BENZO[G]CHROMEN-10-YL}-6,8-DIMETHOXY-2-METHYL-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE; 95272-15-4
	CAS	95272-15-4
	PubChem CID	188114
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: Naphthopyranones Direct Parent: Naphthopyranones	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:	588.6	ALogp:	5.4
HBD:	3	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	150.0	Aromatic Rings:	6
Heavy Atoms:	43	QED Weighted:	0.224

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.117	MDCK Permeability:	0.00002590
Pgp-inhibitor:	0.982	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.399	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	65.89%
Volume Distribution (VD):	0.61	Fu:	39.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.147	CYP1A2-substrate:	0.985
CYP2C19-inhibitor:	0.157	CYP2C19-substrate:	0.655
CYP2C9-inhibitor:	0.58	CYP2C9-substrate:	0.885
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.685
CYP3A4-inhibitor:	0.115	CYP3A4-substrate:	0.305

ADMET: Excretion

Clearance (CL):

4.122

Half-life (T1/2):

0.147

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.22
Drug-inuced Liver Injury (DILI):	0.979	AMES Toxicity:	0.188
Rat Oral Acute Toxicity:	0.103	Maximum Recommended Daily Dose:	0.245
Skin Sensitization:	0.049	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.036
Respiratory Toxicity:	0.159

*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
ENC002884		0.879			D06GCK		0.345
ENC005172		0.879			D02LZB		0.287
ENC003149		0.844			D09DHY		0.286
ENC003048		0.829			D0G4KG		0.286
ENC000970		0.737			D0V8HJ		0.274
ENC001501		0.733			D0C1SF		0.262
ENC005173		0.726			D0D4HN		0.261
ENC003508		0.713			D0NJ3V		0.260
ENC005776		0.713			D0Y6CE		0.249
ENC002002		0.708			D03RTK		0.245

*Note: the compound similarity was calculated by RDKIT.