3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 101633888
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | BRCDVDQOVIAQRF-AWJFVBHYSA-O |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 62.0 |
| Compound Name | 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 875.188 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 875.188 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 875.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.746532245161296 |
| Inchi | InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| Smiles | C1=CC(=C(C=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)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H39O23+ |
- 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