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	Alternariol monomethyl ether
	Molecular Formula	C15H12O5
	IUPAC Name*	3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
	SMILES	CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
	InChI	InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
	InChIKey	LCSDQFNUYFTXMT-UHFFFAOYSA-N
	Synonyms	Alternariol monomethyl ether; 23452-05-3; Djalonensone; 26894-49-5; Alternariol-9-methyl ether; Alternariol monomethylether; alternariol 5-O-methyl ether; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one; Alternariol methyl ether; 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one; CHEMBL483526; Y79STA800H; 6H-DIBENZO(b,d)PYRAN-6-ONE, 3,7-DIHYDROXY-9-METHOXY-1-METHYL-; NSC638262; Alternariol monomethyl ether from Alternaria alternata (tenuis); CCRIS 2898; alternariol 9-methyl ether; BRN 0253553; UNII-Y79STA800H; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one; alternariol5-O-methylether; 5-18-04-00517 (Beilstein Handbook Reference); Alternariol 9-O-methyl ether; MLS004711973; Dexamfetamine-d3 Hydrochloride; MEGxm0_000058; DTXSID30178004; CHEBI:141315; ZINC5765088; BDBM50276157; MFCD00058532; Alternariol monomethyl ether_120111; AKOS027295171; 1ST7257; BS-1261; CS-W014579; HY-W013863; NSC-638262; 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone; 6H-Dibenzo[b,d]pyran-6-one, 3,7(3,9 or 7,9)-dihydroxy-9(7 or 3)-methoxy-1-methyl-; SMR003474896; FT-0661537; Alternariol-9-methyl ether, analytical standard; J-016590; Q27294342; 3,7-dihydroxy-9-methoxy-1-methyl-benzo[c]chromen-6-one; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one #
	CAS	23452-05-3
	PubChem CID	5360741
	ChEMBL ID	CHEMBL483526

*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:	272.25	ALogp:	3.2
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	3
Heavy Atoms:	20	QED Weighted:	0.523

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.951	MDCK Permeability:	0.00000918
Pgp-inhibitor:	0.001	Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.022	20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	Plasma Protein Binding (PPB):	93.72%
Volume Distribution (VD):	0.721	Fu:	9.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.986	CYP1A2-substrate:	0.921
CYP2C19-inhibitor:	0.496	CYP2C19-substrate:	0.081
CYP2C9-inhibitor:	0.618	CYP2C9-substrate:	0.953
CYP2D6-inhibitor:	0.766	CYP2D6-substrate:	0.887
CYP3A4-inhibitor:	0.498	CYP3A4-substrate:	0.104

ADMET: Excretion

Clearance (CL):

6.851

Half-life (T1/2):

0.629

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.191
Drug-inuced Liver Injury (DILI):	0.954	AMES Toxicity:	0.376
Rat Oral Acute Toxicity:	0.052	Maximum Recommended Daily Dose:	0.913
Skin Sensitization:	0.87	Carcinogencity:	0.029
Eye Corrosion:	0.387	Eye Irritation:	0.978
Respiratory Toxicity:	0.362

*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
ENC005808		1.000			D04AIT		0.413
ENC004846		1.000			D0K8KX		0.386
ENC005191		1.000			D06GCK		0.363
ENC004845		0.766			D07MGA		0.333
ENC003430		0.766			D0FA2O		0.291
ENC001652		0.754			D0G4KG		0.286
ENC001750		0.746			D04UTT		0.267
ENC002692		0.697			D0AZ8C		0.254
ENC002516		0.672			D0G5UB		0.250
ENC002134		0.643			D02TJS		0.248

*Note: the compound similarity was calculated by RDKIT.