5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 163086978
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEQPLRPDNSGKQU-IBUOUAFVSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -3.685 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.781 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.167998400000002 |
| Inchi | InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1 |
| Smiles | C[C@H](C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients