Casuarictin
Representations & DB's id
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| ChEBI: | CHEBI:3461 | |
|---|---|---|
| ChEMBL: | CHEMBL446979 | |
| PubChem: | 73644 | |
| IUPAC: | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 | |
| Standard InChI Key: | SWRFKGRMQVLMKA-JIZJWZDPSA-N | |
| SMILES: | O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | 1.65 | |
|---|---|---|
| Hydrogen bonds acceptors: | 26 | |
| Hydrogen bonds donors: | 15 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 8 | |
| Molecular Weight: | 936.09 | |
| Topological polar surface area: | 444 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.146 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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