6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178785
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| Compound Synonyms | CHEMBL3581350 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVGSDKVWGGSISE-MKMNVTDBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.043 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.5 |
| Compound Name | 6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.021438666666668 |
| Inchi | InChI=1S/C27H34O9/c1-14(7-9-23(30)27(2,3)33)6-8-16-17(28)12-20-24(25(16)31)18(29)13-19(36-20)15-10-21(34-4)26(32)22(11-15)35-5/h6,10-12,19,23,28,30-33H,7-9,13H2,1-5H3/b14-6+ |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)/CCC(C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients