Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0QN6H
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| Former ID |
DNC013645
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| Drug Name |
Mallotusinic acid
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| Synonyms |
Mallotusinic acid; C10235; 66421-47-4; beta-D-Glucopyranose, cyclic 3-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
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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 |
C48H32O32
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| Canonical SMILES |
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
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| InChI |
1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)
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| InChIKey |
MWPRJJBXNINUTQ-UHFFFAOYSA-N
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| CAS Number |
CAS 66421-47-4
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| PubChem Compound ID | ||||
| PubChem Substance ID | ||||
| 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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