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	Ellagic Acid
	Molecular Formula	C14H6O8
	IUPAC Name*	6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
	SMILES	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
	InChI	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
	InChIKey	AFSDNFLWKVMVRB-UHFFFAOYSA-N
	Synonyms	ellagic acid; 476-66-4; Benzoaric acid; Lagistase; Elagostasine; 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione; Eleagic acid; Alizarine Yellow; Gallogen; Llagic acid; Ellagicacid; Acide ellagique; Acido elagico; Acidum ellagicum; C.I. 55005; C.I. 75270; Ellagate; Gallogen, astringent; MLS000069632; NSC407286; NSC-407286; NSC-656272; 19YRN3ZS9P; CHEMBL6246; SMR000058244; CHEBI:4775; 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone; 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione; NSC656272; tetrahydroxy[?]dione; NCGC00017245-02; DSSTox_CID_557; (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-; 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)-(1)benzopyran-5,10-dione; 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione; DSSTox_RID_75657; DSSTox_GSID_20557; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione; Gallogen (VAN); Gallogen (astringent); Pomegranate juice; [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-; Ellagic acid [INN:DCF]; CAS-476-66-4; Acido elagico [INN-Spanish]; CCRIS 774; Acide ellagique [INN-French]; Acidum ellagicum [INN-Latin]; SR-01000721925; EINECS 207-508-3; MFCD00006914; UNII-19YRN3ZS9P; NSC 407286; NSC 656272; BRN 0047549; Benzoarate; Ellagsaeure; Eleagate; Ellagic; Llagate; ellagic-acid; Elagic Acid; HSDB 7574; 2zjw; REF; Ellagic acid, 96%; Spectrum_001194; Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone; Spectrum2_000905; Spectrum3_001535; Spectrum4_000750; Spectrum5_000959; ELLAGIC ACID [MI]; ELLAGIC ACID [INN]; ELLAGIC ACID [HSDB]; ELLAGIC ACID [INCI]; Oprea1_032884; SCHEMBL20429; BSPBio_002950; KBioGR_001080; KBioSS_001674; 5-19-07-00108 (Beilstein Handbook Reference); MLS006011868; BIDD:ER0482; BIDD:GT0565; SPECTRUM1502245; SPBio_000750; ELLAGIC ACID [WHO-DD]; BDBM4078; LTK-20; DTXSID2020557; SCHEMBL19184504; BCBcMAP01_000154; cid_5281855; KBio2_001674; KBio2_004242; KBio2_006810; KBio3_002450; Ellagic acid, analytical standard; HMS1921N20; HMS3673M09; Pharmakon1600-01502245; BCP10830; HY-B0183; TNP00132; ZINC3872446; Tox21_110805; BBL009292; CCG-36358; NSC758198; s1327; STK801964; Ellagic acid, >=96.0% (HPCE); AKOS004120045; Tox21_110805_1; CS-2067; DB08846; NSC-758198; SDCCGMLS-0066664.P001; SMP1_000111; NCGC00017245-01; NCGC00017245-03; NCGC00017245-04; NCGC00017245-05; NCGC00017245-06; NCGC00017245-07; NCGC00017245-08; NCGC00017245-09; NCGC00017245-10; NCGC00017245-12; NCGC00094975-01; NCGC00094975-02; NCGC00094975-03; NCGC00094975-04; NCGC00178375-01; AC-11647; AC-30710; AS-35095; NCI60_003869; SBI-0051742.P002; E0375; Ellagic Acid, Dihydrate - CAS 476-66-4; FT-0603405; MLS-0066664.0001; AB00052292_11; AB00052292_12; EN300-6472707; A872094; Q422044; SR-01000721925-3; SR-01000721925-4; SR-01000721925-5; SR-01000721925-6; SR-01000721925-7; W-202834; BRD-K30466858-001-05-4; Ellagic acid, primary pharmaceutical reference standard; Diphenic acid,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone; 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione #; Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone; [1]Benzopyrano[5,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-; 2,3,7,8-Tetrahydroxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione; 2,3,7,8-TETRAHYDROXY-CHROMENO[5,4,3-CDE]CHROMENE-5,10-DIONE; 2,3,7,8-Tetrahydroxy[1]benzopyrano-[5,4,3-cde][1]benzopyran-5,10-dione; [1,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone; (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone; 122328-15-8; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione; 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
	CAS	476-66-4
	PubChem CID	5281855
	ChEMBL ID	CHEMBL6246

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Tannins Subclass: Hydrolyzable tannins Direct Parent: Hydrolyzable tannins	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:	302.19	ALogp:	1.1
HBD:	4	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	134.0	Aromatic Rings:	4
Heavy Atoms:	22	QED Weighted:	0.219

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.312	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.198	20% Bioavailability (F20%):	0.073
30% Bioavailability (F30%):	0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	78.23%
Volume Distribution (VD):	0.83	Fu:	23.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.788	CYP1A2-substrate:	0.088
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.043
CYP2C9-inhibitor:	0.233	CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.123
CYP3A4-inhibitor:	0.053	CYP3A4-substrate:	0.011

ADMET: Excretion

Clearance (CL):

2.346

Half-life (T1/2):

0.863

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.144
Drug-inuced Liver Injury (DILI):	0.989	AMES Toxicity:	0.38
Rat Oral Acute Toxicity:	0.45	Maximum Recommended Daily Dose:	0.198
Skin Sensitization:	0.716	Carcinogencity:	0.314
Eye Corrosion:	0.009	Eye Irritation:	0.725
Respiratory Toxicity:	0.067

*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
ENC002516		0.444			D0K8KX		0.333
ENC002018		0.443			D04AIT		0.311
ENC004844		0.425			D02TJS		0.297
ENC004389		0.400			D0FA2O		0.244
ENC001631		0.395			D06GCK		0.240
ENC005647		0.393			D07MGA		0.235
ENC004390		0.392			D06FVX		0.220
ENC002024		0.390			D0AZ8C		0.215
ENC003471		0.357			D0G4KG		0.215
ENC002811		0.356			D06NSS		0.211

*Note: the compound similarity was calculated by RDKIT.