Isoorientin(1-)
PubChem CID: 49852298
Connections displayed (default: 10).
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| Compound Synonyms | isoorientin(1-), 6C-hexosyl luteolin, Luteolin 6-C-glucoside, isoorientin anion, isoorientin 7-olate, CHEBI:58333, Q27125706, (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-5-olate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H19O11- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODBRNZZJSYPIDI-VJXVFPJBSA-M |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.477 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.147 |
| Compound Name | Isoorientin(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.093 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 447.093 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 447.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.193506400000001 |
| Inchi | InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tripterospermum Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients