2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 163007768
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOOHDGFTLGCFTC-JUVHOOAWSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.501 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.338 |
| Compound Name | 2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.798592147368423 |
| Inchi | InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18+,19-,20-,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=C(C(=C(C=C4)O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients