(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 122184221
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| Compound Synonyms | CHEMBL3600411 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYGYKDZFDJECKM-YNNZGITBSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.628 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.225 |
| Compound Name | (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.855208212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3/t14?,21-/m0/s1 |
| Smiles | CC(=CCC1CC2=C(C=C(C3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)OC1(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients