Myricomplanoside
PubChem CID: 5487255
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| Compound Synonyms | Myricomplanoside, 123442-26-2, DTXSID20154014, 3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one, DTXCID9076505, Isorhamnetin-5-O-methyl ether-3-glucoside |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUJHFBFKZCYVLZ-ROSPJSJWSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.378 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.122 |
| Compound Name | Myricomplanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.756096714285716 |
| Inchi | InChI=1S/C22H22O13/c1-32-11-2-7(21-19(30)17(28)14-9(25)4-8(24)5-10(14)33-21)3-12(15(11)26)34-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16-,18+,20-,22-/m1/s1 |
| Smiles | COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nekemias Grossedentata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients