1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone
PubChem CID: 57331845
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| Compound Synonyms | CHEMBL2011645, BDBM50379289 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P07943 |
| Iupac Name | 1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCYVAILUHNGMEE-NXZWVFBWSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.619 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.399 |
| Compound Name | 1-[(2R,3S)-5-hydroxy-3-methoxy-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9744916 |
| Inchi | InChI=1S/C20H26O10/c1-8(7-28-20-17(26)16(25)15(24)14(6-21)30-20)18-19(27-3)11-4-12(23)10(9(2)22)5-13(11)29-18/h4-5,14-21,23-26H,1,6-7H2,2-3H3/t14-,15-,16+,17-,18-,19+,20-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C2[C@@H]([C@H](OC2=C1)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all