Chrysoeriol 6,8-di-C-glucoside
PubChem CID: 44258167
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| Compound Synonyms | Stellarin 2, Chrysoeriol 6,8-di-C-glucoside, LMPK12110751 |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C28H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXXQQGBQPBSIBA-MROLYIJRSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.193 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.375 |
| Compound Name | Chrysoeriol 6,8-di-C-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.651188509090911 |
| Inchi | InChI=1S/C28H32O16/c1-41-12-4-8(2-3-9(12)31)11-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-11)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3/t13?,14?,18-,19-,22+,23+,24?,25?,27+,28+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients