EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:181423 - Calcifediol monohydrate
| Formula | C27H44O2.H2O |
| Net Charge | 0 |
| Average Mass | 418.662 |
| Monoisotopic Mass | 418.34470 |
| SMILES | O.[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)CCC1=C |
| InChI | InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1 |
| InChIKey | WRLFSJXJGJBFJQ-WPUCQFJDSA-N |
| Roles Classification |
|---|
| Biological Roles: | antiviral agent A substance that destroys or inhibits replication of viruses. 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. |
| Applications: | cardiovascular drug A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. renoprotective agent Any compound that is able to prevent damage to the kidneys. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Calcifediol monohydrate (CHEBI:181423) has role antiviral agent (CHEBI:22587) |
| Calcifediol monohydrate (CHEBI:181423) has role cardiovascular drug (CHEBI:35554) |
| Calcifediol monohydrate (CHEBI:181423) has role renoprotective agent (CHEBI:231911) |
| Calcifediol monohydrate (CHEBI:181423) is a organic molecular entity (CHEBI:50860) |
| Calcifediol monohydrate (CHEBI:181423) is a vitamin D (CHEBI:27300) |
| IUPAC Name |
|---|
| (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate |
| Synonyms | Source |
|---|---|
| calcifediol | ChEMBL |
| Calcifediol hydrate | ChEMBL |
| Calcifediol monohydrate | ChEMBL |
| Ctap-101 | ChEMBL |
| CTAP101 | ChEMBL |
| Rayaldy | ChEMBL |
| Registry Numbers | Sources |
|---|---|
| CAS:63283-36-3 | ChemIDplus |
| Citations |
|---|