[6-methoxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-yl] acetate
PubChem CID: 6324947
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 229.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [6-methoxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C31H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBIFLQJICIZXPC-VARCGREHSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -4.468 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.51 |
| Compound Name | [6-methoxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4689154936170263 |
| Inchi | InChI=1S/C31H36O16/c1-12-22(34)24(36)26(38)30(43-12)42-11-20-23(35)25(37)27(39)31(47-20)46-19-10-18-21(29(28(19)41-4)44-13(2)32)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-27,30-31,34-39H,11H2,1-4H3/t12-,20+,22+,23+,24+,25-,26+,27+,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients