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CHEBI:3947 - cucurbitacin I
| Formula | C30H42O7 |
| Net Charge | 0 |
| Average Mass | 514.659 |
| Monoisotopic Mass | 514.29305 |
| SMILES | [H][C@@]12CC=C3C(C)(C)C(=O)C(O)=C[C@@]3([H])[C@]1(C)C(=O)C[C@@]1(C)[C@@]2(C)C[C@@H](O)[C@]1([H])[C@@](C)(O)C(=O)/C=C/C(C)(C)O |
| InChI | InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 |
| InChIKey | NISPVUDLMHQFRQ-MKIKIEMVSA-N |
| Roles Classification |
|---|
| Biological Roles: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. allelochemical A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| cucurbitacin I (CHEBI:3947) has role antineoplastic agent (CHEBI:35610) |
| cucurbitacin I (CHEBI:3947) has role plant metabolite (CHEBI:76924) |
| cucurbitacin I (CHEBI:3947) is a cucurbitacin (CHEBI:16219) |
| cucurbitacin I (CHEBI:3947) is a tertiary α-hydroxy ketone (CHEBI:139592) |
| Incoming Relation(s) |
| cucurbitacin I 2-O-β-D-glucopyranoside (CHEBI:68917) has functional parent cucurbitacin I (CHEBI:3947) |
| IUPAC Name |
|---|
| (4R,9β,16α,23E)-2,16,20,25-tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione |
| Citations |
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