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	Dianhydroaurasperone C
	Molecular Formula	C31H24O10
	IUPAC Name*	4,5-dihydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-2-methylbenzo[g]chromen-8-one
	SMILES	CC1=CC(=C2C(=CC3=CC(=O)C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O1)O
	InChI	InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)29(36)27-18(33)7-13(2)41-31(24)27/h6-11,32,35-36H,1-5H3
	InChIKey	JYRJNZCKAAGZGP-UHFFFAOYSA-N
	Synonyms	Dianhydroaurasperone C; 92280-05-2; 4,5-dihydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-2-methylbenzo[g]chromen-8-one; Dianhydro-aurasperone C; CHEMBL4849390; DTXSID10238953; (7,10-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 5,5',8-trihydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-
	CAS	92280-05-2
	PubChem CID	146357
	ChEMBL ID	CHEMBL4849390

*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:	556.5	ALogp:	3.7
HBD:	3	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	141.0	Aromatic Rings:	6
Heavy Atoms:	41	QED Weighted:	0.228

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.172	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.893	Pgp-substrate:	0.111
Human Intestinal Absorption (HIA):	0.702	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	70.72%
Volume Distribution (VD):	0.458	Fu:	46.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.322	CYP1A2-substrate:	0.981
CYP2C19-inhibitor:	0.389	CYP2C19-substrate:	0.151
CYP2C9-inhibitor:	0.766	CYP2C9-substrate:	0.905
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.821
CYP3A4-inhibitor:	0.068	CYP3A4-substrate:	0.146

ADMET: Excretion

Clearance (CL):

2.619

Half-life (T1/2):

0.137

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.169
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.138
Rat Oral Acute Toxicity:	0.091	Maximum Recommended Daily Dose:	0.926
Skin Sensitization:	0.263	Carcinogencity:	0.018
Eye Corrosion:	0.003	Eye Irritation:	0.661
Respiratory Toxicity:	0.061

*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
ENC003507		0.932			D06GCK		0.368
ENC001411		0.868			D0G4KG		0.297
ENC000922		0.868			D04AIT		0.267
ENC001501		0.832			D06NSS		0.246
ENC002093		0.775			D03RTK		0.245
ENC002002		0.762			D09DHY		0.245
ENC003154		0.748			D02LZB		0.245
ENC003508		0.727			D0K8KX		0.245
ENC005776		0.727			D0FX2Q		0.242
ENC002884		0.689			D0FA2O		0.240

*Note: the compound similarity was calculated by RDKIT.