(2R)-5,6,8-trihydroxy-2-methyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
PubChem CID: 40525734
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-5,6,8-trihydroxy-2-methyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGQBYBXYRUCBQY-NXEZZACHSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -6.442 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.793 |
| Compound Name | (2R)-5,6,8-trihydroxy-2-methyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.395712484210527 |
| Inchi | InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3/t9-,10-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=C3C4=C(C=C(C5=C(C6=C(C=C54)O[C@@H](CC6=O)C)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients