Peucedanol 7-O-glucoside
PubChem CID: 44144279
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| Compound Synonyms | Peucedanol 7-O-glucoside, 65853-04-5, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, MLS002473242, CHEMBL1159420, HMS2192I23, (R)-peucedanol-7-O-beta-glucoside, AKOS032949065, SMR001397329, CS-0136930 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9UNA4, O75496 |
| Iupac Name | 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMCVVAVPFHUPNH-UPPPXSOGSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.263 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.446 |
| Compound Name | Peucedanol 7-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.847658266666667 |
| Inchi | InChI=1S/C20H26O10/c1-20(2,27)14(22)6-10-5-9-3-4-15(23)28-11(9)7-12(10)29-19-18(26)17(25)16(24)13(8-21)30-19/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19-/m1/s1 |
| Smiles | CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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