3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID: 44715456
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| Compound Synonyms | Compound NP-000256, CHEMBL1159436, AKOS040740175 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSRAFVSVWQIUDE-IMGWSGCXSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.977 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.216 |
| Compound Name | 3-[2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8861908000000005 |
| Inchi | InChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14?,16-,17+,18-,19-/m1/s1 |
| Smiles | CC(C)(C1CC2=CC(=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all