2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 5319884
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16362653 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C45H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUPCIQMERCEMQB-UHFFFAOYSA-N |
| Fcsp3 | 0.2888888888888888 |
| Logs | -2.239 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.605 |
| Compound Name | 2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.744583200000003 |
| Inchi | InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3 |
| Smiles | CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baliospermum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients