[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl] acetate
PubChem CID: 162932425
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C29H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPDFNJMVWGKNEM-DPRYFANMSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.884 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.874 |
| Compound Name | [(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1792113714285724 |
| Inchi | InChI=1S/C29H36O13/c1-14(32)40-21-9-15(6-5-7-39-29-25(35)24(34)23(33)22(13-31)41-29)8-17-18(12-30)26(42-27(17)21)16-10-19(36-2)28(38-4)20(11-16)37-3/h5-6,8-11,18,22-26,29-31,33-35H,7,12-13H2,1-4H3/b6-5+/t18-,22-,23-,24+,25-,26+,29-/m1/s1 |
| Smiles | CC(=O)OC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients