(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 163075552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOBUGDLTCAJTND-CPCIYWDDSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.362 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.838 |
| Compound Name | (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.05541350909091 |
| Inchi | InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crambe Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Lindleyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Parinari Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Utricularia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vincetoxicum Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients