| BioID | bio83466 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL510615 |
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| Molecular Formula | C33H40O6 |
|---|
| Molecular Weight | 532.68 |
|---|
| Molecular Weight (Monoisotopic) | 532.2825 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar54 |
|---|
| Target Name | None |
|---|
| Synonyms | Celafolin A-1 |
|---|
| Smiles | CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC/C=C/c1ccccc1 |
|---|
| Inchi | InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1 |
|---|
| Inchi Key | AMEYBCURMSQBBW-OAMYLOLISA-N |
|---|
| Molecular Species | NEUTRAL |
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| Targets | 9.0 |
|---|
| Bioactivities | 16.0 |
|---|
| Np Likeness Score | 2.11 |
|---|
| Records Key | ['2', '16, celafolin A-1'] |
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| Records Name | ['celafolin A-1', 'Benzoic acid (1S,2R,5S,6S,7S,9R,12R)-5-acetoxy-2,6,10,10-tetramethyl-12-(3-phenyl-allyloxy)-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
