6-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione
PubChem CID: 14334681
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16558862 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C40H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEICBUDPOSICLD-UHFFFAOYSA-N |
| Fcsp3 | 0.225 |
| Logs | -3.005 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.125 |
| Compound Name | 6-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.536177661538463 |
| Inchi | InChI=1S/C40H36O12/c1-18(2)10-11-40(27-9-6-22(43)16-30(27)46)38(50)35-32(52-39(40)51)17-31(47)34(37(35)49)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,49H,11-12H2,1-3H3 |
| Smiles | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=O)C(C5=O)(CC=C(C)C)C6=C(C=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients