2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 24720989
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | True |
| Molecular Formula | C22H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFCDXKGLUDDXCK-VTDWMQIVSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.106 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 494.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7560967142857145 |
| Inchi | InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22?/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients