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 D
	Molecular Formula	C31H24O10
	IUPAC Name*	4,5-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6-methoxy-2-methylbenzo[g]chromen-8-one
	SMILES	CC1=CC(=C2C(=CC3=CC(=O)C(=C(C3=C2O)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)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)31-27(29(24)36)18(33)7-13(2)41-31/h6-11,32,35-36H,1-5H3
	InChIKey	FXSBCSVDVXVGNP-UHFFFAOYSA-N
	Synonyms	Asperpyrone D; CHEMBL4874178; 5,8-dihydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-benzo[h]chromen-6-yl)-6-methoxy-2-methyl-benzo[g]chromen-4-one
	CAS	NA
	PubChem CID	135513373
	ChEMBL ID	CHEMBL4874178

*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:	-5.196	MDCK Permeability:	0.00001610
Pgp-inhibitor:	0.866	Pgp-substrate:	0.104
Human Intestinal Absorption (HIA):	0.69	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	71.20%
Volume Distribution (VD):	0.458	Fu:	42.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.33	CYP1A2-substrate:	0.98
CYP2C19-inhibitor:	0.404	CYP2C19-substrate:	0.143
CYP2C9-inhibitor:	0.763	CYP2C9-substrate:	0.91
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.823
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.14

ADMET: Excretion

Clearance (CL):

2.543

Half-life (T1/2):

0.126

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.136
Drug-inuced Liver Injury (DILI):	0.984	AMES Toxicity:	0.136
Rat Oral Acute Toxicity:	0.097	Maximum Recommended Daily Dose:	0.929
Skin Sensitization:	0.399	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.71
Respiratory Toxicity:	0.056

*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		0.932			D06GCK		0.368
ENC001411		0.837			D0G4KG		0.297
ENC002093		0.832			D04AIT		0.267
ENC000922		0.823			D06NSS		0.246
ENC001501		0.775			D03RTK		0.245
ENC003154		0.735			D09DHY		0.245
ENC002002		0.735			D02LZB		0.245
ENC005776		0.727			D0K8KX		0.245
ENC003508		0.727			D0FX2Q		0.242
ENC003592		0.699			D0FA2O		0.240

*Note: the compound similarity was calculated by RDKIT.