(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
PubChem CID: 637088
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| Compound Synonyms | 6-.gamma..gamma.-Dimethylallyltaxifolin 7-O-.beta.-D-glucoside, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-6-(3-methyl-2-butenyl)-, (2R,3R)- |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)-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 | 1.6 |
| Molecular Formula | C26H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUESREWMQAMGGP-SBGBDRBGSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.302 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.412 |
| Compound Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.005971010526317 |
| Inchi | InChI=1S/C26H30O12/c1-10(2)3-5-12-15(37-26-24(35)22(33)20(31)17(9-27)38-26)8-16-18(19(12)30)21(32)23(34)25(36-16)11-4-6-13(28)14(29)7-11/h3-4,6-8,17,20,22-31,33-35H,5,9H2,1-2H3/t17-,20-,22+,23+,24-,25-,26-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ochna Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients