2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162988614
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJTYCCFDQWFJHU-YGXKTJSJSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.284 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.087 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3288376787878797 |
| Inchi | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Lycaonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients