6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-9-(4-hydroxyphenyl)-2,2-dimethylpyrano[2,3-f]chromen-10-one
PubChem CID: 162914098
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-9-(4-hydroxyphenyl)-2,2-dimethylpyrano[2,3-f]chromen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDLWJPRQMJSOEH-GOSISDBHSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.272 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.6 |
| Compound Name | 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-9-(4-hydroxyphenyl)-2,2-dimethylpyrano[2,3-f]chromen-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.037951200000001 |
| Inchi | InChI=1S/C25H26O7/c1-24(2)10-9-15-20(28)16(11-18(27)25(3,4)30)22-19(23(15)32-24)21(29)17(12-31-22)13-5-7-14(26)8-6-13/h5-10,12,18,26-28,30H,11H2,1-4H3/t18-/m1/s1 |
| Smiles | CC1(C=CC2=C(C(=C3C(=C2O1)C(=O)C(=CO3)C4=CC=C(C=C4)O)C[C@H](C(C)(C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthotroche Myoporoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Flexus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helenium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Digynum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypericum Caprifoliatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients