coumaroyl(3-OMe)(-6)Glc(b)-O-Ph(2-CO2H)
PubChem CID: 155510565
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| Compound Synonyms | CHEMBL4543579 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAWPSBBWDNTTOI-SCFFJMLBSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -2.831 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.719 |
| Compound Name | coumaroyl(3-OMe)(-6)Glc(b)-O-Ph(2-CO2H) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.097367270588236 |
| Inchi | InChI=1S/C23H24O11/c1-31-16-10-12(6-8-14(16)24)7-9-18(25)32-11-17-19(26)20(27)21(28)23(34-17)33-15-5-3-2-4-13(15)22(29)30/h2-10,17,19-21,23-24,26-28H,11H2,1H3,(H,29,30)/b9-7+/t17-,19-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3C(=O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients