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CHEBI:65621 - 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one
| Formula | C54H80O21 |
| Net Charge | 0 |
| Average Mass | 1065.213 |
| Monoisotopic Mass | 1064.51921 |
| SMILES | [H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)([C@@H](C)C(=O)CCC(C)C)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)c(OC)c4)[C@H]3OC(C)=O)C[C@@]21[H] |
| InChI | InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,46+,47+,49+,50-,51-,52-,53-,54+/m0/s1 |
| InChIKey | LCNZQZQWMXUXKA-MKWWFOLFSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Ornithogalum thyrsoides (ncbitaxon:484172) | bulb (BTO:0000159) | PubMed (12398536) | |
| Galtonia candicans (ncbitaxon:81751) | bulb (BTO:0000159) | PubMed (11515577) |
| Roles Classification |
|---|
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) has functional parent 3,4-dimethoxybenzoic acid (CHEBI:296881) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) has role antineoplastic agent (CHEBI:35610) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) has role metabolite (CHEBI:25212) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a 17-hydroxy steroid (CHEBI:36838) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a acetate ester (CHEBI:47622) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a benzoate ester (CHEBI:36054) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a cholestanoid (CHEBI:50401) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a steroid saponin (CHEBI:61655) |
| 3β-[(β-D-glucopyranosyl)oxy]-17α-hydroxy-16β-[(O-(2-O-3,4-dimethoxybenzoyl-β-D-xylopyranosyl)-(1→3)-2-O-acetyl-α-L-arabinopyranosyl)oxy]cholest-5-en-22-one (CHEBI:65621) is a β-D-glucoside (CHEBI:22798) |
| IUPAC Name |
|---|
| (3β,16β,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl β-D-glucopyranoside |
| Citations |
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