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	(-)-Epicatechin
	Molecular Formula	C15H14O6
	IUPAC Name*	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
	SMILES	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
	InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
	InChIKey	PFTAWBLQPZVEMU-UKRRQHHQSA-N
	Synonyms	(-)-Epicatechin; Epicatechin; 490-46-0; L-Epicatechin; (-)-Epicatechol; Epicatechol; l-Acacatechin; (2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol; epi-Catechin; epi-Catechol; (-)epicatechin; (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; l-Epicatechol; (-)-epi catechin; (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; CHEBI:90; Epicatechol, (-)-; (2R,3R)-(-)-Epicatechin; (-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol; 34PHS7TU43; NSC81161; 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R)-; NSC-81161; (-)-cis-Epicatechin; NSC 81161; 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-; DSSTox_CID_25133; DSSTox_RID_80694; DSSTox_GSID_45133; (2R,3R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; Epicatechin-(-); CAS-490-46-0; SMR000156230; CCRIS 7097; EINECS 207-710-1; UNII-34PHS7TU43; Acacatechin; Colatein; alpha-catechin; Kakaol; Teacatechin I; .alpha. Catechin; NCGC00015215-02; 28E; 7295-85-4; L(-)-Epicatechin; Prestwick_203; 2,3-cis-epicatechin; L-Epicatechin ,(S); Spectrum_000159; SpecPlus_000267; 2-(3,4-Dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene; Spectrum2_000675; Spectrum3_000243; Spectrum4_000949; Spectrum5_000929; Lopac-C-1251; Oprea1_209947; SCHEMBL19412; BSPBio_001626; KBioGR_001538; KBioSS_000639; SPECTRUM210206; cid_72276; MLS001304012; MLS001304152; DivK1c_006363; SPBio_000769; CHEMBL583912; L-EPICATECHIN [WHO-DD]; DTXSID4045133; ACon1_001106; BCBcMAP01_000224; BDBM23417; KBio1_001307; KBio2_000639; KBio2_003207; KBio2_005775; KBio3_001126; HMS1923M05; KUC104404N; ZINC119988; (-)-EPICATECHIN [USP-RS]; HY-N0001; Tox21_110101; 3,3',4',5,7-Pentahydroxyflavane; CCG-38571; LMPK12020003; MFCD00075648; s4723; (-)-Epicatechin, analytical standard; AKOS015895981; Tox21_110101_1; (-)-Epicatechin, >=90% (HPLC); CS-3760; DB12039; DS-3358; KSC-10-144; SDCCGMLS-0066927.P001; 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R,3R)-; SMP1_000115; NCGC00015215-01; NCGC00016415-01; NCGC00016415-02; NCGC00016415-03; NCGC00016415-04; NCGC00017331-08; AC-14586; BP-30203; CAS-154-23-4; CAS-7295-85-4; E1226; (-)-cis-3,3',4',5,7-Pentahydroxyflavane; (-)-Epicatechin 1000 microg/mL in Acetone; A12043; C09727; O10053; (-)-Epicatechin 1000 microg/mL in Acetonitrile; 490E460; A871843; (-)-Epicatechin, >=98% (HPLC), from green tea; Q-200001; CF3BA0C2-DE1B-44AB-A4D3-800F017221BA; Epicatechin, primary pharmaceutical reference standard; Q23050136; (-)-EPICATECHIN (CONSTITUENT OF MARITIME PINE) [DSC]; 2-(3,4-dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene;L-Epicatechin; (-)-cis-3,3',4',5,7-Pentahydroxyflavane, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
	CAS	17334-50-8
	PubChem CID	72276
	ChEMBL ID	CHEMBL583912

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: Flavans Direct Parent: Catechins	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:	290.27	ALogp:	0.4
HBD:	5	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	110.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.514

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.213	MDCK Permeability:	0.00000412
Pgp-inhibitor:	0.007	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.037	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	92.36%
Volume Distribution (VD):	0.652	Fu:	8.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.393	CYP1A2-substrate:	0.224
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.054
CYP2C9-inhibitor:	0.323	CYP2C9-substrate:	0.827
CYP2D6-inhibitor:	0.139	CYP2D6-substrate:	0.31
CYP3A4-inhibitor:	0.371	CYP3A4-substrate:	0.18

ADMET: Excretion

Clearance (CL):

16.512

Half-life (T1/2):

0.884

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.099
Drug-inuced Liver Injury (DILI):	0.101	AMES Toxicity:	0.616
Rat Oral Acute Toxicity:	0.43	Maximum Recommended Daily Dose:	0.146
Skin Sensitization:	0.947	Carcinogencity:	0.159
Eye Corrosion:	0.003	Eye Irritation:	0.914
Respiratory Toxicity:	0.117

*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
ENC000320		1.000			D07MGA		0.469
ENC001068		0.611			D0K8KX		0.439
ENC000700		0.469			D04AIT		0.432
ENC001438		0.443			D0AZ8C		0.381
ENC001529		0.439			D0U3YB		0.326
ENC001534		0.432			D0R6BI		0.315
ENC004203		0.378			D02FCQ		0.283
ENC004389		0.375			D0KN2M		0.282
ENC003305		0.368			D06KYN		0.268
ENC000940		0.349			D07MOX		0.268

*Note: the compound similarity was calculated by RDKIT.