[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 10461958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMSRLCGWMOOORY-QKNISOFBSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.07 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.513 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.473060378723407 |
| Inchi | InChI=1S/C32H30O15/c1-42-21-10-15(5-7-17(21)34)20-11-19(36)26-22(45-20)12-23(31(43-2)28(26)39)46-32-30(41)29(40)27(38)24(47-32)13-44-25(37)8-4-14-3-6-16(33)18(35)9-14/h3-12,24,27,29-30,32-35,38-41H,13H2,1-2H3/b8-4+/t24-,27-,29+,30-,32-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients