2-[(3,4-Dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
PubChem CID: 42607750
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Leptosin, 486-23-7, DTXSID501318728, 3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (2Z)-, LMPK12130015 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXOKVARAWXQHGX-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.519 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.812 |
| Compound Name | 2-[(3,4-Dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0870143090909097 |
| Inchi | InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3 |
| Smiles | COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)OC4C(C(C(C(O4)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coreopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients