(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162990154
Connections displayed (default: 10).
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| 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 | (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYYYAFQRQMMXDY-JOCHJYFZSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -2.815 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.605 |
| Compound Name | (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(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 | -6.352624000000001 |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-9-17-24(30)23-21(29)13-22(16-8-11-19(27)20(28)12-16)32-26(23)18(25(17)31-5)10-7-15(3)4/h6-8,11-12,22,27-28,30H,9-10,13H2,1-5H3/t22-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1OC)CC=C(C)C)O[C@H](CC2=O)C3=CC(=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients