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 C
	Molecular Formula	C31H28O12
	IUPAC Name*	7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
	SMILES	CC1(CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O)O
	InChI	InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3
	InChIKey	BAIJEJFONPISHA-UHFFFAOYSA-N
	Synonyms	Aurasperone C; 41689-66-1; R0NL28355M; 2,2',5,5',8-pentahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione; UNII-R0NL28355M; 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one; DTXSID80961903; CHEBI:133815; Q27287615; (7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-2,2',5,5',8-PENTAHYDROXY-6,6',8'-TRIMETHOXY-2,2'-DIMETHYL-; 2,2',3,3'-TETRAHYDRO-2,2',5,5',8-PENTAHYDROXY-6,6',8'-TRIMETHOXY-2,2'-DIMETHYL(7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, (S)-; 2,2',3,3'-Tetrahydro-2,2',5,5',8-pentahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9CI; 2,5-DIHYDROXY-6,8-DIMETHOXY-2-METHYL-10-{2,5,8-TRIHYDROXY-6-METHOXY-2-METHYL-4-OXO-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-7-YL}-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE
	CAS	41689-66-1
	PubChem CID	179521
	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:	592.5	ALogp:	4.2
HBD:	5	HBA:	12
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	181.0	Aromatic Rings:	6
Heavy Atoms:	43	QED Weighted:	0.22

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.578	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.973	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.71	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	78.03%
Volume Distribution (VD):	0.779	Fu:	16.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.259	CYP1A2-substrate:	0.961
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.178
CYP2C9-inhibitor:	0.343	CYP2C9-substrate:	0.707
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.209
CYP3A4-inhibitor:	0.16	CYP3A4-substrate:	0.155

ADMET: Excretion

Clearance (CL):

9.778

Half-life (T1/2):

0.1

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.065
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.147
Rat Oral Acute Toxicity:	0.043	Maximum Recommended Daily Dose:	0.326
Skin Sensitization:	0.103	Carcinogencity:	0.013
Eye Corrosion:	0.003	Eye Irritation:	0.025
Respiratory Toxicity:	0.082

*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
ENC000970		0.881			D06GCK		0.301
ENC002364		0.756			D0D4HN		0.255
ENC002884		0.731			D0V8HJ		0.254
ENC005173		0.706			D07MGA		0.254
ENC003508		0.693			D03RTK		0.252
ENC005776		0.693			D01XWG		0.250
ENC005171		0.657			D04TDQ		0.247
ENC005172		0.645			D09DHY		0.247
ENC003149		0.643			D02LZB		0.247
ENC003048		0.643			D0C1SF		0.247

*Note: the compound similarity was calculated by RDKIT.