[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 10440177
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL443442, BDBM50478871 |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C35H28O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMGFSEXNBFRWPP-LMTGLJIISA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -4.643 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.808 |
| Compound Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.117 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 768.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.304779072727276 |
| Inchi | InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27+,29+,32-,35+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Okamotoanum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cynoglossum Germanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hypericum Mysorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Leontopodium Nanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Strophanthus Preussii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all