2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one
PubChem CID: 5480505
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| Compound Synonyms | Isoquercetrin, CHEBI:191415, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]chromen-4-one |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZKBNCDAGYDHTP-OBLZSLNYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.852 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.221 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-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/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2/t13?,15-,17-,18+,21?/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC4[C@H]([C@H]([C@@H](C(O4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all