[(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 101995290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 308.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C37H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTDIVRQKBMYARS-FHZXTKKDSA-N |
| Fcsp3 | 0.1621621621621621 |
| Logs | -4.815 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.991 |
| Compound Name | [(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 746.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.487617111111114 |
| Inchi | InChI=1S/C37H30O17/c38-15-1-2-16-26(9-15)52-35(13-5-22(43)31(48)23(44)6-13)33(50)28(16)29-19(40)11-18(39)17-10-27(53-37(51)14-7-24(45)32(49)25(46)8-14)34(54-36(17)29)12-3-20(41)30(47)21(42)4-12/h1-9,11,27-28,33-35,38-50H,10H2/t27-,28-,33+,34-,35-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients