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	Eriodictyol
	Molecular Formula	C15H12O6
	IUPAC Name*	(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
	SMILES	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
	InChI	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
	InChIKey	SBHXYTNGIZCORC-ZDUSSCGKSA-N
	Synonyms	ERIODICTYOL; 552-58-9; Eriodictiol; (+)-Eriodictyol; (S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone; (S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one; (S)-Eriodictyol; CHEMBL8996; Huazhongilexone; (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one; CHEBI:28412; (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one; Q520486B8Y; (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one; eriodicryol; eryodictiol; UNII-Q520486B8Y; NSC-649412; EINECS 209-016-4; NSC 649412; Eriodictyol - 98%; Eriodictyol with HPLC; ERIODICTYOL [MI]; ERIODICTYOL [INCI]; SCHEMBL19180; Eriodictyol, analytical standard; ZINC58117; DTXSID70877706; 3' 4' 5 7-tetrahydroxyflavanone; 5,7,3'',4''-tetrahydroxyflavon; BCP13401; HY-N0637; Eriodictyol, >=95.0% (HPLC); BDBM50325671; LMPK12140002; MFCD00135890; s9123; 5,7,3'',4''-tetrahydroxyflavanone; AKOS025311577; AC-6043; CCG-267356; (2S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one; (S)-3',4',5,7-Tetrahydroxyflavanone; AS-72316; CS-0009666; C05631; 552E589; A830557; EN300-18546823; Q-100627; Q3459685; (S)-2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chroman-4-one; (S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
	CAS	552-58-9
	PubChem CID	440735
	ChEMBL ID	CHEMBL8996

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: Flavans Direct Parent: Flavanones	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:	288.25	ALogp:	2.0
HBD:	4	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.042	MDCK Permeability:	0.00000869
Pgp-inhibitor:	0.008	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.794
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	91.26%
Volume Distribution (VD):	0.647	Fu:	9.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.868	CYP1A2-substrate:	0.274
CYP2C19-inhibitor:	0.275	CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.699	CYP2C9-substrate:	0.877
CYP2D6-inhibitor:	0.532	CYP2D6-substrate:	0.463
CYP3A4-inhibitor:	0.689	CYP3A4-substrate:	0.148

ADMET: Excretion

Clearance (CL):

20.377

Half-life (T1/2):

0.84

ADMET: Toxicity

hERG Blockers:	0.054	Human Hepatotoxicity (H-HT):	0.177
Drug-inuced Liver Injury (DILI):	0.955	AMES Toxicity:	0.517
Rat Oral Acute Toxicity:	0.797	Maximum Recommended Daily Dose:	0.414
Skin Sensitization:	0.948	Carcinogencity:	0.509
Eye Corrosion:	0.019	Eye Irritation:	0.949
Respiratory Toxicity:	0.729

*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
ENC000700		0.776			D07MGA		0.776
ENC001438		0.701			D04AIT		0.487
ENC000320		0.611			D0K8KX		0.475
ENC000699		0.611			D0AZ8C		0.381
ENC001534		0.487			D0I9HF		0.375
ENC001529		0.475			D0U3YB		0.326
ENC004203		0.468			D0R6BI		0.300
ENC004389		0.429			D02FCQ		0.283
ENC000940		0.415			D0I3RO		0.276
ENC005853		0.400			D0V9EN		0.274

*Note: the compound similarity was calculated by RDKIT.