(2S)-4-hydroxy-8-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-f]chromen-9-one
PubChem CID: 163085165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4-hydroxy-8-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-f]chromen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHZLHANZWCWEIU-IBGZPJMESA-N |
| Fcsp3 | 0.32 |
| Logs | -2.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.932 |
| Compound Name | (2S)-4-hydroxy-8-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-f]chromen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.851592883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)17-11-19(25(3,4)29)31-24(17)20-22(28)18(12-30-23(16)20)14-6-8-15(26)9-7-14/h5-9,12,19,26-27,29H,10-11H2,1-4H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C[C@H](O3)C(C)(C)O)C(=O)C(=CO2)C4=CC=C(C=C4)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