[2,6-dihydroxy-4-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4-dihydroxy-5-methoxybenzoate
PubChem CID: 162856960
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [2,6-dihydroxy-4-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4-dihydroxy-5-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QERWCCSMWFDANO-LEWJYISDSA-N |
| Fcsp3 | 0.1304347826086956 |
| Logs | -1.589 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.075 |
| Compound Name | [2,6-dihydroxy-4-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4-dihydroxy-5-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 486.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.92675842857143 |
| Inchi | InChI=1S/C23H18O12/c1-33-16-5-9(4-12(26)18(16)29)23(32)35-22-13(27)2-8(3-14(22)28)21-20(31)19(30)17-11(25)6-10(24)7-15(17)34-21/h2-7,20-21,24-29,31H,1H3/t20-,21+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C(=O)OC2=C(C=C(C=C2O)[C@@H]3[C@H](C(=O)C4=C(C=C(C=C4O3)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients