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 A
	Molecular Formula	C32H26O10
	IUPAC Name*	5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
	SMILES	CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC
	InChI	InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
	InChIKey	QAHRSPAZSGMZMT-UHFFFAOYSA-N
	Synonyms	Aurasperone A; Aurasperone; 15085-74-2; B9PTQ8Z021; 5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one; (7,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5'-dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-; UNII-B9PTQ8Z021; CHEMBL450763; DTXSID30164629; CHEBI:133760; Q27274553; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,5'-DIHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL-, (7S)-; 5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9CI; 5-HYDROXY-10-{5-HYDROXY-6,8-DIMETHOXY-2-METHYL-4-OXO-4H-BENZO[G]CHROMEN-7-YL}-6,8-DIMETHOXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE; 5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-benzo[g]chromen-10-yl)-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one
	CAS	15085-74-2
	PubChem CID	3084216
	ChEMBL ID	CHEMBL450763

*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:	570.5	ALogp:	6.3
HBD:	2	HBA:	10
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	130.0	Aromatic Rings:	6
Heavy Atoms:	42	QED Weighted:	0.237

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.054	MDCK Permeability:	0.00002470
Pgp-inhibitor:	0.976	Pgp-substrate:	0.105
Human Intestinal Absorption (HIA):	0.367	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.242

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	64.19%
Volume Distribution (VD):	0.449	Fu:	51.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.172	CYP1A2-substrate:	0.99
CYP2C19-inhibitor:	0.44	CYP2C19-substrate:	0.616
CYP2C9-inhibitor:	0.758	CYP2C9-substrate:	0.934
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.909
CYP3A4-inhibitor:	0.077	CYP3A4-substrate:	0.283

ADMET: Excretion

Clearance (CL):

2.759

Half-life (T1/2):

0.133

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.14
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.126
Rat Oral Acute Toxicity:	0.193	Maximum Recommended Daily Dose:	0.873
Skin Sensitization:	0.127	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.358
Respiratory Toxicity:	0.096

*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
ENC002093		0.933			D06GCK		0.381
ENC000922		0.877			D0G4KG		0.290
ENC002002		0.871			D02LZB		0.282
ENC000912		0.832			D09DHY		0.281
ENC003154		0.813			D0NJ3V		0.272
ENC003507		0.775			D0V8HJ		0.249
ENC001411		0.735			D0D4HN		0.248
ENC003149		0.733			D0Y6CE		0.245
ENC000984		0.733			D0Y7TS		0.240
ENC003048		0.660			D0V6OA		0.240

*Note: the compound similarity was calculated by RDKIT.