(2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 15081163
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C39H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGAVBJNGLNPLEE-WWHLKHOJSA-N |
| Fcsp3 | 0.2564102564102564 |
| Logs | -2.276 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.044 |
| Compound Name | (2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.929588800000001 |
| Inchi | InChI=1S/C39H38O9/c1-19(2)5-11-26-36(45)27(12-6-20(3)4)39-35(37(26)46)31(44)18-32(48-39)28-16-29-33(17-30(28)43)47-38(21-7-9-23(40)10-8-21)34(29)22-13-24(41)15-25(42)14-22/h5-10,13-17,32,34,38,40-43,45-46H,11-12,18H2,1-4H3/t32-,34+,38-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)CC=C(C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients