5-hydroxy-3,6-dimethoxy-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID: 5316287
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-3,6-dimethoxy-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOMGQSMGUAHMST-LSVBLFBYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.6 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.138 |
| Compound Name | 5-hydroxy-3,6-dimethoxy-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3257408888888897 |
| Inchi | InChI=1S/C24H26O12/c1-31-13-7-6-12-16(17(13)26)19(28)23(33-3)22(34-12)10-4-5-11(14(8-10)32-2)35-24-21(30)20(29)18(27)15(9-25)36-24/h4-8,15,18,20-21,24-27,29-30H,9H2,1-3H3/t15-,18+,20+,21-,24-/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients