(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162818397
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHARKZJEKWFLHT-HYJBSFDDSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.773 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.167 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-5H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6005448545454553 |
| Inchi | InChI=1S/C21H22O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,10,15,17-19,21-30H,6H2/t10?,15-,17-,18+,19-,21-/m1/s1 |
| Smiles | C1=C(C=C2C(=CC(=C(O2)C3=CC(=C(C(=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C1O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients