5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 44258757
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| Compound Synonyms | Robinin, LMPK12111685 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEFASEPMJYRQBW-WRJKVXCUSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.089 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.017 |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3615091076923136 |
| Inchi | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10?,11?,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)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients