(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162935044
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVQCPOJYTDFHJK-LJQANCHMSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.158 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.026 |
| Compound Name | (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4597240000000005 |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)12-23(16)31-5)19-13-32-26-17(9-7-15(3)4)20(27)11-22(29)24(26)25(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)O)[C@H]2COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients