7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
PubChem CID: 71716455
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| Compound Synonyms | CHEMBL2336745 |
|---|---|
| Topological Polar Surface Area | 393.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C40H52O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOECZRXKNFBVRD-MLKODYMUSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.032 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.643 |
| Compound Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.28 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 932.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.930006046153851 |
| Inchi | InChI=1S/C40H52O25/c1-12-25(46)29(50)33(54)37(58-12)57-11-23-28(49)32(53)35(65-40-36(31(52)27(48)22(10-42)62-40)64-38-34(55)30(51)26(47)21(9-41)61-38)39(63-23)59-14-6-16(44)24-17(45)8-19(60-20(24)7-14)13-3-4-18(56-2)15(43)5-13/h3-8,12,21-23,25-44,46-55H,9-11H2,1-2H3/t12-,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients