5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 69753795
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL6363189 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKKXALUAXPQBOM-URPFMPCTSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.108 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.6 |
| Compound Name | 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8432976838709685 |
| Inchi | InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19-,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients