[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101633884
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C36H37O19+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXWHJZIJSNBCJX-QHVGLBQHSA-O |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.429 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.429 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 773.193 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 773.193 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 773.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.808172600000003 |
| Inchi | InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients