Taxumairo U
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL475677 | |
| PubChem: | 11124920 | |
| IUPAC: | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-4,10-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate | |
| Standard InChI: | InChI=1S/C30H44O13/c1-13-21(41-16(4)33)11-30(28(7,8)38)23(13)25(36)27(43-18(6)35)29(9)22(42-17(5)34)10-20(40-15(3)32)19(12-39-14(2)31)24(29)26(30)37/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20+,21+,22+,24+,25-,26+,27+,29-,30+/m1/s1 | |
| Standard InChI Key: | SHGLCPCJPHZRMS-CSVVPJOYSA-N | |
| SMILES: | CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)OC(=O)C)C(O)(C)C)C)OC(=O)C | |
Molecular propeties
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| AlogP: | 1.13 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 612.28 | |
| Topological polar surface area: | 192 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.767 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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