[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 5320714
Connections displayed (default: 10).
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| Topological Polar Surface Area | 288.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C37H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWTOBCBYINHWCP-UHFFFAOYSA-N |
| Fcsp3 | 0.1621621621621621 |
| Logs | -3.522 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.683 |
| Compound Name | [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.616680124528304 |
| Inchi | InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2 |
| Smiles | C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)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 Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients