2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 44259175
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| Compound Synonyms | LMPK12112126 |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C33H40O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPUFXPFDJYNCFD-HUGNALTDSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.07 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.43 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9436636592592649 |
| Inchi | InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,21+,23-,24-,25?,26?,27?,28?,31+,32+,33-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients