Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0F9KV
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| Former ID |
DNC013641
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| Drug Name |
1(beta)-O-galloylpedunculagin
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| Synonyms |
Casuarictin; 1(beta)-O-Galloylpedunculagin; CHEMBL446979; CHEBI:3461; 79786-00-8; Sanguiin H 11; cuspinin; 1(.beta.)-O-Galloylpedunculagin; (10ar,11s,12ar,25ar,25bs)-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate; AC1Q6P15; AC1L2K81; BDBM50250990; C10212; .beta.-D-Glucopyranose, cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphen
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C41H28O26
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| Canonical SMILES |
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
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| InChI |
1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1
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| InChIKey |
SWRFKGRMQVLMKA-JIZJWZDPSA-N
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| CAS Number |
CAS 79786-00-8
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| PubChem Compound ID | ||||
| ChEBI ID |
CHEBI:3461
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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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