5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)-4H-1-benzopyran-4-one
PubChem CID: 101429641
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| Compound Synonyms | 124934-30-1, DTXSID701108501, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(2-O-I(2)-D-xylopyranosyl-I(2)-D-glucopyranosyl)-4H-1-benzopyran-4-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | ZMXRYFUILUMXHH-GWHYTMBFSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.063741161904765 |
| Inchi | InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17-,20+,21-,22+,23-,25+,26-,27+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O |
| Xlogp | -1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H30O15 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients