(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID: 11972365
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVEZRDBRYNJUDQ-ICTYFKLBSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.072 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.514 |
| Compound Name | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.994553294117648 |
| Inchi | InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17+,18+,20-,22+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iva Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients