Cabraleone
Representations & DB's id
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| ChEBI: | CHEBI:70464 | |
|---|---|---|
| ChEMBL: | CHEMBL224481 | |
| PubChem: | 21625900 | |
| IUPAC: | (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | |
| Standard InChI: | InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1 | |
| Standard InChI Key: | XSQYWMLMQVUWSF-FXFLHSNUSA-N | |
| SMILES: | O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C | |
Molecular propeties
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| AlogP: | 6.95 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 458.38 | |
| Topological polar surface area: | 46.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.967 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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