Geraniin
Representations & DB's id
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| ChEBI: | CHEBI:5328 | |
|---|---|---|
| ChEMBL: | CHEMBL506069 | |
| PubChem: | 3001497 | |
| IUPAC: | [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1 | |
| Standard InChI Key: | JQQBXPCJFAKSPG-SVYIMCMUSA-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]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | -1.1 | |
|---|---|---|
| Hydrogen bonds acceptors: | 27 | |
| Hydrogen bonds donors: | 14 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 9 | |
| Molecular Weight: | 952.08 | |
| Topological polar surface area: | 450 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.22 | |
| Number of carbons: | 41 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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