2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-3-methyloxan-2-yl]oxychromen-4-one
PubChem CID: 163044944
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-3-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUHDMAHFHFFRKH-GTLMJEFZSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.859 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.974 |
| Compound Name | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-3-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.687826094117648 |
| Inchi | InChI=1S/C23H24O11/c1-9-17(26)19(28)22(29)34-23(9)33-21-18(27)16-12(25)7-11(24)8-15(16)32-20(21)10-4-5-13(30-2)14(6-10)31-3/h4-9,17,19,22-26,28-29H,1-3H3/t9-,17+,19-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)OC)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients