[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 155568103
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| Compound Synonyms | CHEMBL4590166, BDBM50524077 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWFKRPGNXQGHPZ-AAVNDGFDSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.457 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.406 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.166548800000003 |
| Inchi | InChI=1S/C30H26O14/c31-12-24-29(44-25(38)6-2-13-1-4-16(32)18(34)7-13)27(39)28(40)30(43-24)41-15-9-20(36)26-21(37)11-22(42-23(26)10-15)14-3-5-17(33)19(35)8-14/h1-11,24,27-36,39-40H,12H2/b6-2+/t24-,27-,28-,29-,30-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients