4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-7-hydroxy-2-nonyl-1-benzofuran-3-carbaldehyde
PubChem CID: 57412149
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| Compound Synonyms | CHEMBL4168424 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-7-hydroxy-2-nonyl-1-benzofuran-3-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C33H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHNVKCJCSKWUFS-YLUJEXTNSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.945 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.946 |
| Compound Name | 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-7-hydroxy-2-nonyl-1-benzofuran-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 642.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.069306973913046 |
| Inchi | InChI=1S/C33H38O13/c1-2-3-4-5-6-7-8-9-21-18(14-34)24-17(10-11-19(37)31(24)43-21)30-32(27(40)25-20(38)12-16(36)13-22(25)44-30)46-33-29(42)28(41)26(39)23(15-35)45-33/h10-14,23,26,28-29,33,35-39,41-42H,2-9,15H2,1H3/t23-,26+,28+,29-,33+/m1/s1 |
| Smiles | CCCCCCCCCC1=C(C2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients