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	Kotanin
	Molecular Formula	C24H22O8
	IUPAC Name*	8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-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)OC
	InChI	InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3
	InChIKey	CSJOUDOXDHMIAH-UHFFFAOYSA-N
	Synonyms	Kotanin; 27909-08-6; (+)-Kotanin; 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one; (+)-4,4',7,7'-Tetramethoxy-5,5'-dimethyl-8,8'-bi(2H-1-benzopyran)-2,2'-dione; BRN 1444290; (+)-5,5'-Dimethyl-4,4',7,7'-tetramethoxy-8,8'-bicoumarin; 5-19-07-00123 (Beilstein Handbook Reference); SCHEMBL1696046; CHEMBL4634315; CHEBI:64454; DTXSID00182193; CBA90908; 8,8'-BICOUMARIN, 5,5'-DIMETHYL-4,4',7,7'-TETRAMETHOXY-, (+)-; (8,8'-Bi-2H-1-benzopyran)-2,2'-dione, 4,4',7,7'-tetramethoxy-5,5'-dimethyl-, (+)-; HY-116132; CS-0064107; Q27133294; (+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; (aS)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; (P)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; (P)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; (S)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; (S)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione
	CAS	27909-08-6
	PubChem CID	34059
	ChEMBL ID	CHEMBL4634315

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: No Rank at Level Subclass Direct Parent: Coumarins and derivatives	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:	438.4	ALogp:	3.6
HBD:	0	HBA:	8
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.5	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.41

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.827	MDCK Permeability:	0.00004920
Pgp-inhibitor:	0.596	Pgp-substrate:	0.01
Human Intestinal Absorption (HIA):	0.047	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.926

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	64.68%
Volume Distribution (VD):	0.793	Fu:	29.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.092	CYP1A2-substrate:	0.994
CYP2C19-inhibitor:	0.305	CYP2C19-substrate:	0.556
CYP2C9-inhibitor:	0.436	CYP2C9-substrate:	0.9
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.905
CYP3A4-inhibitor:	0.181	CYP3A4-substrate:	0.574

ADMET: Excretion

Clearance (CL):

10.453

Half-life (T1/2):

0.284

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.854
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.182
Rat Oral Acute Toxicity:	0.238	Maximum Recommended Daily Dose:	0.211
Skin Sensitization:	0.129	Carcinogencity:	0.027
Eye Corrosion:	0.003	Eye Irritation:	0.096
Respiratory Toxicity:	0.19

*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
ENC002657		0.840			D0NJ3V		0.325
ENC001765		0.700			D06GCK		0.319
ENC003879		0.536			D02LZB		0.315
ENC002002		0.447			D0S9QA		0.314
ENC001501		0.437			D09DHY		0.313
ENC002093		0.427			D0FA2O		0.298
ENC000984		0.411			D0C1SF		0.297
ENC003154		0.407			D01FFA		0.286
ENC003048		0.401			D0Y7TS		0.273
ENC003149		0.392			D0D4HN		0.272

*Note: the compound similarity was calculated by RDKIT.