6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 11039229
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| Compound Synonyms | CHEMBL453191 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C28H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIFHMFGCECKEBO-VHCRMOMMSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.196 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.067 |
| Compound Name | 6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.807514761904765 |
| Inchi | InChI=1S/C28H32O14/c1-10-23(33)14(32)7-17(39-10)22-19(41-28-27(37)26(36)24(34)20(9-29)42-28)8-18-21(25(22)35)13(31)6-16(40-18)11-3-4-15(38-2)12(30)5-11/h3-6,8,10,14,17,20,23-24,26-30,32-37H,7,9H2,1-2H3/t10-,14+,17+,20+,23+,24+,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all