(2S)-2-(4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
PubChem CID: 122198191
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| Compound Synonyms | CHEBI:132856, homoeriodictyol-7-O-beta-D-glucopyranoside-4'-O-beta-D-apiofuranoside, (2S)-2-(4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGMGIRJXPKZTBP-XJBIVIJWSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.394 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.256 |
| Compound Name | (2S)-2-(4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.667564171428575 |
| Inchi | InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients