(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 11634368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHEGWCYJSDOTOG-ICUNEYGKSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -1.956 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.812 |
| Compound Name | (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 480.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8883928705882362 |
| Inchi | InChI=1S/C22H24O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-19,21-27,29-30H,7H2,1H3/t12-,14-,17+,18-,19-,21+,22+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients