5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 162970883
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 324.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C33H40O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTKBXDKMEHYUSU-HQACPATNSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.238 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.39 |
| Compound Name | 5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8108068264151 |
| Inchi | InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3/t10-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/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)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients