3''-O-Galloylmyricitrin
PubChem CID: 101248998
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| Compound Synonyms | 3''-O-Galloylmyricitrin, 143202-36-2, Myricetin 3-O-(3''-O-galloyl)-, A-L-rhamnopyranoside, CHEMBL4282413, HY-N2470, AKOS040760218, FS-8184, Myricetin3-O-(3''-galloylrhamnopyranoside), CS-0022740, Myricetin 3-O-(3''-galloylrhamnopyranoside), (2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 3,4,5-trihydroxybenzoate, [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H24O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHOPFKRXJRLLGF-KXYIXKPASA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.839 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.504 |
| Compound Name | 3''-O-Galloylmyricitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.106 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 616.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.322900800000003 |
| Inchi | InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3/t8-,19-,23+,25+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Vesca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cotula Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hymenoxys Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Limonium Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mimusops Caffra (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Nerine Bowdenii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solidago Serotina (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Veronica Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients