3-[(2R,3R,4aR,6S,7S,8R,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one
PubChem CID: 637865
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(2R,3R,4aR,6S,7S,8R,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBAOUURGPFGYBL-PJPJCWPTSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.136 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.206 |
| Compound Name | 3-[(2R,3R,4aR,6S,7S,8R,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7345664705882364 |
| Inchi | InChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18+,19-,20-,21-,22-,23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H](O[C@H]3[C@H](O2)[C@@H]([C@@H]([C@@H](O3)CO)O)O)CCC(=O)C4=CC(=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients