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CHEBI:139244 - gemini-0097
| Formula | C38H56F6O4 |
| Net Charge | 0 |
| Average Mass | 690.850 |
| Monoisotopic Mass | 690.40828 |
| SMILES | [H][C@@]12CC[C@]([H])([C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)CCCC(O)(C(C)(C)C)C(C)(C)C)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |
| InChI | InChI=1S/C32H44F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,5-6,8-10,13-16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1/i2D3,3D3 |
| InChIKey | VSOWXEHVBCDXAY-CVRMBSQLSA-N |
| Roles Classification |
|---|
| Biological Roles: | vitamin D receptor agonist An agonist that binds to and activates vitamin D receptors fat-soluble vitamin (role) Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess. |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| gemini-0097 (CHEBI:139244) has role antineoplastic agent (CHEBI:35610) |
| gemini-0097 (CHEBI:139244) has role vitamin D receptor agonist (CHEBI:139503) |
| gemini-0097 (CHEBI:139244) is a D3 vitamins (CHEBI:73558) |
| gemini-0097 (CHEBI:139244) is a deuterated compound (CHEBI:76107) |
| gemini-0097 (CHEBI:139244) is a hydroxycalciol (CHEBI:47042) |
| gemini-0097 (CHEBI:139244) is a organofluorine compound (CHEBI:37143) |
| gemini-0097 (CHEBI:139244) is a tetrol (CHEBI:33573) |
| IUPAC Name |
|---|
| (1R,3S,5Z)-4-methylidene-5-[(2E)-2-{(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-(2H3)methyl-2-(trifluoromethyl)(11,11,11-2H3)undec-3-yn-6-yl]octahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol |
| Synonyms | Source |
|---|---|
| gemini0097 | SUBMITTER |
| gemini 0097 | SUBMITTER |
| CHEMBL3220718 | SUBMITTER |
| (20R)-1α,25-dihydroxy-21-(3-hydroxy-3-trifluoromethyl-4,4,4-trifluoro-but-1-ynyl)-26,26,26,27,27,27-hexadeuterocholecalciferol | ChEBI |
| Citations |
|---|