isorhamnetin 3-O-(6'-O-feruloyl)-glucoside
PubChem CID: 90657785
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| Compound Synonyms | isorhamnetin 3-O-(6'-O-feruloyl)-glucoside |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C32H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMFSDFSWZVXOBB-OPULMQKPSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 10.0 |
| Compound Name | isorhamnetin 3-O-(6'-O-feruloyl)-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 654.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.737660378723407 |
| Inchi | InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)34)4-8-24(37)44-13-23-26(38)28(40)29(41)32(46-23)47-31-27(39)25-19(36)11-16(33)12-22(25)45-30(31)15-5-7-18(35)21(10-15)43-2/h3-12,23,26,28-29,32-36,38,40-41H,13H2,1-2H3/b8-4+/t23-,26-,28+,29-,32+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baphia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lasiosiphon Kraussianus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sasa Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sedum Forsteri (Plant) Rel Props:Source_db:cmaup_ingredients