(2S,3S)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 162929528
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C26H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPTBWNONWRJVGI-BZNBQQBJSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.203 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.155 |
| Compound Name | (2S,3S)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2191711435897448 |
| Inchi | InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)36-26)22-17(10-28)35-13-5-3-11-4-6-18(29)37-23(11)25(13)38-22/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17+,19-,20+,21-,22+,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H](OC4=C(O3)C5=C(C=C4)C=CC(=O)O5)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients