2-[3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
PubChem CID: 6324879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJYAVUPWMNHHEU-DJUNAFLFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.092 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.181 |
| Compound Name | 2-[3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 480.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5434788941176483 |
| Inchi | InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients