2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-3-one
PubChem CID: 9932617
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| Compound Synonyms | CHEMBL1645369 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFHXEAICOLMGTA-LCBGTPSBSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.99 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.157 |
| Compound Name | 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2596130129032264 |
| Inchi | InChI=1S/C21H22O10/c22-8-13-15(25)16(26)17(27)19(30-13)14-12(24)6-5-11-18(14)31-21(29,20(11)28)7-9-1-3-10(23)4-2-9/h1-6,13,15-17,19,22-27,29H,7-8H2/t13-,15-,16+,17-,19+,21?/m1/s1 |
| Smiles | C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all