5-hydroxy-7-[5-hydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID: 163017971
Connections displayed (default: 10).
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| Topological Polar Surface Area | 382.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-7-[5-hydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C42H38O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAKLWWBFTBDNNM-OLTBECRTSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.346 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.721 |
| Compound Name | 5-hydroxy-7-[5-hydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.18 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 910.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.430014292307698 |
| Inchi | InChI=1S/C42H38O23/c1-11-27(49)33(55)35(57)41(59-11)64-39-31(53)25-17(43)7-15(9-23(25)62-37(39)13-3-19(45)29(51)20(46)4-13)61-16-8-18(44)26-24(10-16)63-38(14-5-21(47)30(52)22(48)6-14)40(32(26)54)65-42-36(58)34(56)28(50)12(2)60-42/h3-12,27-28,33-36,41-52,55-58H,1-2H3/t11-,12-,27-,28-,33+,34+,35+,36+,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4=CC(=C5C(=C4)OC(=C(C5=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bunias Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Davisiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients