(2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 163035511
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARKWSSISMOPLRP-QHCPKHFHSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.161 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.732 |
| Compound Name | (2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.923362800000001 |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(12-22(28)24(16)29)23-13-21(27)19-9-10-20(26)18(25(19)30-23)8-6-15(3)4/h5-6,9-12,23,26,28-29H,7-8,13H2,1-4H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients