(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aR,4S,6S,6aR)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44566763
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| Compound Synonyms | CHEMBL499481 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,3R,3aR,4S,6S,6aR)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C26H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVLQCQIILHIDGG-PTNHRLNMSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.906 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.225 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1S,3R,3aR,4S,6S,6aR)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8108721076923096 |
| Inchi | InChI=1S/C26H32O13/c1-34-14-7-10(3-5-12(14)28)22-17-18(23(37-24(17)33)11-4-6-13(29)15(8-11)35-2)25(38-22)39-26-21(32)20(31)19(30)16(9-27)36-26/h3-8,16-33H,9H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3[C@H]([C@H](O[C@H]3O)C4=CC(=C(C=C4)O)OC)[C@@H](O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Indica (Plant) Rel Props:Source_db:cmaup_ingredients