[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 44429738
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| Compound Synonyms | CHEMBL234317 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42713 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEOJQDYZOZKMAG-GWCBZLGZSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.428 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.331 |
| Compound Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.785880247619049 |
| Inchi | InChI=1S/C30H26O12/c31-14-24-27(37)29(42-25(36)10-3-15-1-6-17(32)7-2-15)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28-,29+,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marrubium Cylleneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all