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
	Molecular Formula	C14H10O5
	IUPAC Name*	3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
	SMILES	CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
	InChI	InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
	InChIKey	CEBXXEKPIIDJHL-UHFFFAOYSA-N
	Synonyms	Alternariol; 641-38-3; 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one; 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one; CHEBI:64983; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one; AOH; KN9L4260JW; NSC638263; 6H-DIBENZO(b,d)PYRAN-6-ONE, 1-METHYL-3,7,9-TRIHYDROXY-; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,d)pyran-6-one; CCRIS 6734; BRN 0244839; UNII-KN9L4260JW; Alternariol from Alternaria sp.; 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid, gamma lactone; 5-18-04-00516 (Beilstein Handbook Reference); CHEMBL519982; MEGxm0_000137; SCHEMBL1096830; Alternariol, analytical standard; ACon0_000598; ACon1_001301; 6H-Dibenzo[b,d]pyran-6-one, 3,7,9-trihydroxy-1-methyl-; DTXSID80214305; ZINC402623; HY-N6714; BDBM50479267; MFCD00133068; AKOS015916292; CS-W020863; NSC-638263; Alternariol from Alternaria sp., ~96%; NCGC00180653-01; LS-14270; NCI60_012751; FT-0661536; 3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone; 3,4',5-trihydroxy-6'-methyldibenzo-alpha-pyrone; 3,7,9-trihydroxy-1-methyl-benzo[c]chromen-6-one; A867945; Q410677; BRD-K62196712-001-01-3; 1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one; 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one #; Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo[a]pyrone; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI; BrOP ?Bromotris(dimethylamino)phosphonium Hexafluorophosphate; 3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone
	CAS	641-38-3
	PubChem CID	5359485
	ChEMBL ID	CHEMBL519982

*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:	258.23	ALogp:	2.9
HBD:	3	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	3
Heavy Atoms:	19	QED Weighted:	0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.005	MDCK Permeability:	0.00000634
Pgp-inhibitor:	0.002	Pgp-substrate:	0.973
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.837
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	94.78%
Volume Distribution (VD):	0.648	Fu:	7.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.986	CYP1A2-substrate:	0.653
CYP2C19-inhibitor:	0.154	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.558	CYP2C9-substrate:	0.948
CYP2D6-inhibitor:	0.729	CYP2D6-substrate:	0.62
CYP3A4-inhibitor:	0.506	CYP3A4-substrate:	0.075

ADMET: Excretion

Clearance (CL):

8.535

Half-life (T1/2):

0.851

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.098
Drug-inuced Liver Injury (DILI):	0.954	AMES Toxicity:	0.302
Rat Oral Acute Toxicity:	0.045	Maximum Recommended Daily Dose:	0.93
Skin Sensitization:	0.92	Carcinogencity:	0.03
Eye Corrosion:	0.448	Eye Irritation:	0.965
Respiratory Toxicity:	0.236

*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
ENC004846		0.754			D04AIT		0.486
ENC005191		0.754			D0K8KX		0.455
ENC005808		0.754			D07MGA		0.345
ENC001653		0.754			D07EXH		0.333
ENC001574		0.733			D06GCK		0.315
ENC004844		0.683			D0FA2O		0.286
ENC003471		0.683			D0AZ8C		0.261
ENC004389		0.625			D02UFG		0.260
ENC005361		0.621			D04XEG		0.256
ENC001773		0.621			D02TJS		0.255

*Note: the compound similarity was calculated by RDKIT.