[2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone
PubChem CID: 5319931
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| Compound Synonyms | SCHEMBL16362154 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C39H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHIRDLBHUBNZRI-UHFFFAOYSA-N |
| Fcsp3 | 0.2051282051282051 |
| Logs | -2.109 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.648 |
| Compound Name | [2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.503240400000003 |
| Inchi | InChI=1S/C39H34O9/c1-19-12-27(24-7-6-22(40)17-29(24)42)35(38(46)26-8-9-32-25(37(26)45)10-11-39(2,3)48-32)28(13-19)36-30(43)14-21(15-31(36)44)33-16-20-4-5-23(41)18-34(20)47-33/h4-11,13-18,27-28,35,40-45H,12H2,1-3H3 |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients