[(2S,3S,4R,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162944232
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C27H22O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMQBEJUBPKVXEH-NHRWBWOCSA-N |
| Fcsp3 | 0.1851851851851851 |
| Logs | -6.362 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.372 |
| Compound Name | [(2S,3S,4R,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.091 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 602.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9736380511627925 |
| Inchi | InChI=1S/C27H22O16/c28-10-5-11(29)18-17(6-10)41-23(8-1-12(30)19(35)13(31)2-8)24(22(18)38)43-27-25(21(37)16(34)7-40-27)42-26(39)9-3-14(32)20(36)15(33)4-9/h1-6,16,21,25,27-37H,7H2/t16-,21-,25+,27+/m1/s1 |
| Smiles | C1[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)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O |
| Nring | 0.0 |
| 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 Cneoridium Dumosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Limonium Gmelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Machilus Macrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Serratula Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients