| BioID | bio2239 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL434235 |
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| Molecular Formula | C33H40O8 |
|---|
| Molecular Weight | 564.68 |
|---|
| Molecular Weight (Monoisotopic) | 564.2723 |
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| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | 9-Deacetyl Taxinine |
|---|
| Smiles | C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C |
|---|
| Inchi | InChI=1S/C33H40O8/c1-18-24(36)17-23-29(39-20(3)34)28-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(28,7)31(38)30(40-21(4)35)27(18)32(23,5)6/h8-14,23,25,28-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,28-,29+,30+,31-,33+/m0/s1 |
|---|
| Inchi Key | CZLWREWIXSHVJD-AYFFSUKUSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 4.0 |
|---|
| Bioactivities | 6.0 |
|---|
| Np Likeness Score | 2.59 |
|---|
| Records Key | ['56', '73, taxinine NN-3'] |
|---|
| Records Name | ['(E)-3-Phenyl-acrylic acid (1R,2R,3R,5S,8R,9R,10R)-2,10-diacetoxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester', '9-deacetyl taxinine'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
