Taxumairol V
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL481270 | |
| PubChem: | 10875480 | |
| IUPAC: | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8-triacetyloxy-2,4,10-trihydroxy-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/C28H42O12/c1-12-18(33)10-28(26(6,7)36)21(12)23(34)25(40-16(5)32)27(8)20(39-15(4)31)9-19(38-14(3)30)17(11-37-13(2)29)22(27)24(28)35/h17-20,22-25,33-36H,9-11H2,1-8H3/t17-,18+,19+,20+,22+,23-,24+,25+,27-,28+/m1/s1 | |
| Standard InChI Key: | TXBJKSOTSLHNLL-ZOAIKBMOSA-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)O)C(O)(C)C)C)OC(=O)C | |
Molecular propeties
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| AlogP: | 0.56 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 3 | |
| Molecular Weight: | 570.27 | |
| Topological polar surface area: | 186 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.786 | |
| Number of carbons: | 28 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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