Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0T0XY
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| Former ID |
DNC013633
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| Drug Name |
THEASINENSIN A
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| Synonyms |
Theasinensin A; Theasinensin D; BGCDG; Spectrum_000210; SpecPlus_000187; CHEBI:9518; CHEMBL349197; 89064-31-3; 2',2'-BISEPIGALLOCATECHIN DIGALLATE; [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate; theasinensin A (D); Spectrum4_000886; Spectrum5_000886; Spectrum3_001800; Spectrum2_000166; AC1L9D1Q; KBioSS_000690; KBioGR_001292; BSPBio_003359; DivK1c_006283; SCHEMBL449649; SPBio_000031
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
 |
Download2D MOL |
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| Formula |
C44H34O22
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| Canonical SMILES |
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
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| InChI |
1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
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| InChIKey |
YUULFXAQUWEYNP-GXAWFILRSA-N
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| CAS Number |
CAS 89064-31-3
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| PubChem Compound ID | ||||
| ChEBI ID |
CHEBI:9518
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| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Squalene monooxygenase (SQLE) | Target Info | Inhibitor | [1] |
| KEGG Pathway | Steroid biosynthesis | |||
| Sesquiterpenoid and triterpenoid biosynthesis | ||||
| Metabolic pathways | ||||
| Biosynthesis of secondary metabolites | ||||
| Biosynthesis of antibiotics | ||||
| Pathwhiz Pathway | Steroid Biosynthesis | |||
| Reactome | Cholesterol biosynthesis | |||
| Activation of gene expression by SREBF (SREBP) | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4. | |||
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