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 B
	Molecular Formula	C32H30O12
	IUPAC Name*	7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[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)CC(O5)(C)O)OC)O
	InChI	InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3
	InChIKey	VIFQAHKDYKZMMS-UHFFFAOYSA-N
	Synonyms	Aurasperone B; 41689-67-2; C0NK50O4Q6; 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one; 2,2',5,5'-tetrahydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione; UNII-C0NK50O4Q6; Aurosperone B; MLS004256129; DTXSID40961904; CHEBI:133756; SMR003081014; Q27275021; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-2,2',5,5'-TETRAHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL-; 2,2',3,3'-TETRAHYDRO-2,2',5,5'-TETRAHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL(7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE; 2,2',3,3'-TETRAHYDRO-2,2',5,5'-TETRAHYDROXY-6,6',8,8'-TETRAMETHOXY-2,2'-DIMETHYL(7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, (S)-
	CAS	41689-67-2
	PubChem CID	179522
	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:	606.6	ALogp:	4.6
HBD:	4	HBA:	12
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	170.0	Aromatic Rings:	6
Heavy Atoms:	44	QED Weighted:	0.241

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.272	MDCK Permeability:	0.00002140
Pgp-inhibitor:	0.986	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.519	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	69.54%
Volume Distribution (VD):	0.846	Fu:	29.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.146	CYP1A2-substrate:	0.978
CYP2C19-inhibitor:	0.04	CYP2C19-substrate:	0.67
CYP2C9-inhibitor:	0.294	CYP2C9-substrate:	0.752
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.262
CYP3A4-inhibitor:	0.191	CYP3A4-substrate:	0.34

ADMET: Excretion

Clearance (CL):

8.257

Half-life (T1/2):

0.087

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.135
Drug-inuced Liver Injury (DILI):	0.97	AMES Toxicity:	0.101
Rat Oral Acute Toxicity:	0.071	Maximum Recommended Daily Dose:	0.157
Skin Sensitization:	0.049	Carcinogencity:	0.012
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.083

*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
ENC000969		0.881			D06GCK		0.303
ENC002364		0.818			D02LZB		0.283
ENC000984		0.737			D09DHY		0.282
ENC003149		0.737			D0V8HJ		0.271
ENC003048		0.712			D0C1SF		0.267
ENC005171		0.679			D0D4HN		0.265
ENC005172		0.667			D0Y6CE		0.252
ENC003508		0.655			D03RTK		0.249
ENC002884		0.655			D0NJ3V		0.248
ENC005776		0.655			D0V6OA		0.247

*Note: the compound similarity was calculated by RDKIT.