3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID: 102444976
Connections displayed (default: 10).
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| Compound Synonyms | 184533-14-0, DTXSID401115309, 3,5-Dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, 7-[(6-Deoxy-I+/--L-mannopyranosyl)oxy]-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPEPTRFUOKMJCH-YDOQJWOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.906 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.105 |
| Compound Name | 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.83583767878788 |
| Inchi | InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alyxia Reinwardtii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Linifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Limonium Gmelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Serratula Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients