3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 44258929
Connections displayed (default: 10).
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| Compound Synonyms | LMPK12111858 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCSDEGFPWXFQLB-XBCUURSXSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.117 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.255 |
| Compound Name | 3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.807141161904764 |
| Inchi | InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,19?,20?,21-,22+,23+,26+,27+/m1/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arthromeris Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients