| BioID | bio199492 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL2035906 |
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| Molecular Formula | C30H47BrO3 |
|---|
| Molecular Weight | 535.61 |
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| Molecular Weight (Monoisotopic) | 534.2709 |
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| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar81 |
|---|
| Target Name | None |
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| Synonyms | 2-Bromo Dihydrobitulonic Acid |
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| Smiles | CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
|---|
| Inchi | InChI=1S/C30H47BrO3/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h17-23H,8-16H2,1-7H3,(H,33,34)/t18-,19+,20?,21-,22+,23+,27-,28+,29+,30-/m0/s1 |
|---|
| Inchi Key | KVAJQTDLSYOZKU-LVZHBEPHSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 10.0 |
|---|
| Bioactivities | 34.0 |
|---|
| Np Likeness Score | 2.82 |
|---|
| Records Key | ['5, diastereomeric mixture', '6b', '2c'] |
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| Records Name | ['2-Bromo dihydrobitulonic acid', '(1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-bromo-1-isopropyl-5a,5b,8,8,11a-pentamethyl-9-oxoicosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid', '2-bromo-dihydrobetulonic acid'] |
|---|
| Withdrawn Flag | False |
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| Orphan | -1 |
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