(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 45482331
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| Compound Synonyms | CHEMBL573786 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLGVEKKQPFRBAS-OTCNXJMZSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -0.907 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.103 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2366457076923085 |
| Inchi | InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20-,21-,22+,23-,24+,25+,27+/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]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients