methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
PubChem CID: 46184565
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| Compound Synonyms | CHEMBL1077097 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C28H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEMWKQFIGUCZFS-PBYGLRBLSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.607 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.7 |
| Compound Name | methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 572.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.16870316585366 |
| Inchi | InChI=1S/C28H28O13/c1-36-20-12-16(4-8-18(20)30)6-10-24(33)39-21-13-28(27(35)37-2)40-22(26(41-28)25(21)34)14-38-23(32)9-5-15-3-7-17(29)19(31)11-15/h3-12,21-22,25-26,29-31,34H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,28+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@]3(O[C@@H]([C@H]([C@@H]2O)O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all