Eryciboside F
PubChem CID: 46185077
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| Compound Synonyms | Eryciboside F, ((3S,4R,5R)-5-(((2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate, [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate, CHEMBL1076769 |
|---|---|
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C31H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIKMDUILDWUKKL-LJCQSLGBSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -3.075 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.352 |
| Compound Name | Eryciboside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9676208530612278 |
| Inchi | InChI=1S/C31H36O18/c1-40-15-8-14(9-16(41-2)20(15)33)28(38)45-11-31(39)12-46-30(27(31)37)44-10-18-21(34)22(35)23(36)29(47-18)49-25-17(42-3)7-13-5-6-19(32)48-24(13)26(25)43-4/h5-9,18,21-23,27,29-30,33-37,39H,10-12H2,1-4H3/t18-,21-,22+,23-,27+,29+,30-,31-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C5C=CC(=O)OC5=C4OC)OC)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients