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	Asperpyrone A
	Molecular Formula	C31H24O10
	IUPAC Name*	4,5-dihydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-10-methoxy-2-methylbenzo[h]chromen-8-one
	SMILES	CC1=CC(=C2C(=CC3=CC(=O)C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O)O
	InChI	InChI=1S/C31H24O10/c1-12-6-17(32)25-19(34)8-14-9-20(35)26(29(39-5)22(14)30(25)40-12)24-16-10-15(37-3)11-21(38-4)23(16)28(36)27-18(33)7-13(2)41-31(24)27/h6-11,32,34,36H,1-5H3
	InChIKey	URHOXQWBGQQUMQ-UHFFFAOYSA-N
	Synonyms	Asperpyrone A; (aS)-asperpyrone A; CHEMBL448384; BDBM50539729; 10-(5,8-dihydroxy-10-methoxy-2-methyl-4-oxo-4H-benzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one; 10-(5,8-Dihydroxy-10-methoxy-2-methyl-4-oxo-4H-benzo[h]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one; 4H-naphtho[2,3-b]pyran-4-one, 10-(5,8-dihydroxy-10-methoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-9-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-; 5,8-dihydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-benzo[g]chromen-10-yl)-10-methoxy-2-methyl-benzo[h]chromen-4-one
	CAS	NA
	PubChem CID	637172
	ChEMBL ID	CHEMBL448384

*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:	0.18

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.192	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.656	Pgp-substrate:	0.12
Human Intestinal Absorption (HIA):	0.728	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	69.61%
Volume Distribution (VD):	0.472	Fu:	44.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.373	CYP1A2-substrate:	0.981
CYP2C19-inhibitor:	0.387	CYP2C19-substrate:	0.104
CYP2C9-inhibitor:	0.711	CYP2C9-substrate:	0.914
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.748
CYP3A4-inhibitor:	0.07	CYP3A4-substrate:	0.138

ADMET: Excretion

Clearance (CL):

3.317

Half-life (T1/2):

0.154

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.244
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.185
Rat Oral Acute Toxicity:	0.169	Maximum Recommended Daily Dose:	0.939
Skin Sensitization:	0.184	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.602
Respiratory Toxicity:	0.062

*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
ENC000912		0.868			D06GCK		0.348
ENC003507		0.837			D0G4KG		0.307
ENC002002		0.832			D04AIT		0.257
ENC000922		0.766			D0FA2O		0.250
ENC003592		0.752			D03RTK		0.245
ENC001501		0.735			D09DHY		0.245
ENC002093		0.709			D02LZB		0.245
ENC003154		0.684			D07MGA		0.243
ENC005173		0.676			D06NSS		0.238
ENC002884		0.676			D0D4HN		0.238

*Note: the compound similarity was calculated by RDKIT.