[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 122183633
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| Compound Synonyms | CHEMBL3597470 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C30H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACHIQCZROFTJIU-DBIPPQOESA-N |
| Fcsp3 | 0.2 |
| Logs | -4.141 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.754 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.649259651162794 |
| Inchi | InChI=1S/C30H26O13/c31-13-22-25(37)27(39)29(42-23(36)10-3-14-1-6-16(32)7-2-14)30(41-22)43-28-19(35)12-21-24(26(28)38)18(34)11-20(40-21)15-4-8-17(33)9-5-15/h1-12,22,25,27,29-33,35,37-39H,13H2/b10-3+/t22-,25-,27+,29-,30+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients