(2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21575645
Connections displayed (default: 10).
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| Topological Polar Surface Area | 193.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C34H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTVDGMUSPORWED-MMNRRLNTSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.457 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.893 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.3415386000000025 |
| Inchi | InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-5-19(6-10-24)33-28(20-13-22(37)15-23(38)14-20)29-25(39)11-18(12-26(29)44-33)2-1-17-3-7-21(36)8-4-17/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=CC(=C3C(=C2)OC(=C3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anthocercis Albicans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chenopodium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Canaliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euclea Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Verbascum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients