3-[(2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-4,5-diol
PubChem CID: 5319702
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-4,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C22H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGEUWLVZTTYEDQ-DJAVDOCOSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.834 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.14 |
| Compound Name | 3-[(2R,3S,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-4,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.22071270909091 |
| Inchi | InChI=1S/C22H26O11/c1-30-11-6-12(25)15-14(7-11)31-19(9-2-4-10(24)5-3-9)21(16(15)27)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13?,16?,17-,18-,19?,20-,21?,22+/m0/s1 |
| Smiles | COC1=CC(=C2C(C(C(OC2=C1)C3=CC=C(C=C3)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Caudata (Plant) Rel Props:Source_db:cmaup_ingredients