(2S,4S,5S)-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44257021
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| Compound Synonyms | LMPK12010418 |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4S,5S)-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C30H37O17+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVLYGBFZDPPZFR-VKVFTPSKSA-O |
| Fcsp3 | 0.5 |
| Logs | -2.384 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.747 |
| Compound Name | (2S,4S,5S)-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.203 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 669.203 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 669.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.622643885106385 |
| Inchi | InChI=1S/C30H36O17/c1-40-12-6-14-13(15(7-12)44-29-26(38)24(36)22(34)19(9-31)46-29)8-18(45-30-27(39)25(37)23(35)20(10-32)47-30)28(43-14)11-4-16(41-2)21(33)17(5-11)42-3/h4-8,19-20,22-27,29-32,34-39H,9-10H2,1-3H3/p+1/t19?,20?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1 |
| Smiles | COC1=CC2=[O+]C(=C(C=C2C(=C1)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients