3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]methyl]cyclohexa-2,4-dien-1-one
PubChem CID: 145981080
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4282048 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C33H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REPWQAHGXUEQAH-PPGPUPIYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.259 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.959 |
| Compound Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.160091485714288 |
| Inchi | InChI=1S/C33H44O9/c1-15(2)11-10-12-33(9)21(34)14-19-26(37)18(27(38)22(29(19)42-33)24(35)16(3)4)13-20-28(39)23(25(36)17(5)6)31(41)32(7,8)30(20)40/h11,16-17,21,34,37-40H,10,12-14H2,1-9H3/t21-,33+/m1/s1 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C[C@H]([C@](O3)(C)CCC=C(C)C)O)C(=O)C(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients