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	Demethylkotanin
	Molecular Formula	C23H20O8
	IUPAC Name*	8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-7-hydroxy-4-methoxy-5-methylchromen-2-one
	SMILES	CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)O
	InChI	InChI=1S/C23H20O8/c1-10-6-12(24)20(22-18(10)14(28-4)8-16(25)30-22)21-13(27-3)7-11(2)19-15(29-5)9-17(26)31-23(19)21/h6-9,24H,1-5H3
	InChIKey	WNAATGJTLYDMRY-UHFFFAOYSA-N
	Synonyms	demethylkotanin; desmethylkotanin; CHEBI:64465; 27909-10-0; 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-7-hydroxy-4-methoxy-5-methylchromen-2-one; 7-hydroxy-4,4',7'-trimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; CHEMBL518901; DTXSID501132005; Q22984477; (-)-7-Hydroxy-4,4',7'-trimethoxy-5,5'-dimethyl[8,8'-bi-2H-1-benzopyran]-2,2'-dione
	CAS	27909-10-0
	PubChem CID	44593365
	ChEMBL ID	CHEMBL518901

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: Hydroxycoumarins Direct Parent: 7-hydroxycoumarins	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:	424.4	ALogp:	3.2
HBD:	1	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	101.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.889	MDCK Permeability:	0.00003030
Pgp-inhibitor:	0.2	Pgp-substrate:	0.111
Human Intestinal Absorption (HIA):	0.208	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	71.16%
Volume Distribution (VD):	0.683	Fu:	27.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.141	CYP1A2-substrate:	0.991
CYP2C19-inhibitor:	0.246	CYP2C19-substrate:	0.119
CYP2C9-inhibitor:	0.492	CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.818
CYP3A4-inhibitor:	0.156	CYP3A4-substrate:	0.359

ADMET: Excretion

Clearance (CL):

11.197

Half-life (T1/2):

0.342

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.895
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.192
Rat Oral Acute Toxicity:	0.187	Maximum Recommended Daily Dose:	0.584
Skin Sensitization:	0.151	Carcinogencity:	0.029
Eye Corrosion:	0.003	Eye Irritation:	0.3
Respiratory Toxicity:	0.268

*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
ENC000618		0.840			D06GCK		0.363
ENC001765		0.835			D0FA2O		0.307
ENC003879		0.551			D0C1SF		0.304
ENC002002		0.446			D02LZB		0.290
ENC001501		0.426			D09DHY		0.289
ENC001411		0.424			D0D4HN		0.288
ENC002093		0.415			D0Y7TS		0.280
ENC000912		0.414			D0NJ3V		0.279
ENC000922		0.414			D0G4KG		0.278
ENC005172		0.408			D0S9QA		0.275

*Note: the compound similarity was calculated by RDKIT.