(2,4-dihydroxyphenyl)-[(1S,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
PubChem CID: 21632940
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| Compound Synonyms | SCHEMBL9517764 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2,4-dihydroxyphenyl)-[(1S,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C34H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXJUQSKFSBZHBZ-RITDYXHFSA-N |
| Fcsp3 | 0.1470588235294117 |
| Logs | -7.005 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.095 |
| Compound Name | (2,4-dihydroxyphenyl)-[(1S,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.135774255813956 |
| Inchi | InChI=1S/C34H30O9/c1-17-8-27(24-6-4-20(35)14-30(24)40)33(34(43)25-7-5-21(36)15-31(25)41)28(9-17)26-12-19(29(39)16-32(26)42)3-2-18-10-22(37)13-23(38)11-18/h2-7,9-16,27-28,33,35-42H,8H2,1H3/b3-2+/t27-,28+,33-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)/C=C/C5=CC(=CC(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients