[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 44576160
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| Compound Synonyms | CHEMBL445480 |
|---|---|
| Topological Polar Surface Area | 369.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C44H50O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZPPRTIRIIWSHG-HZYXUECESA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.036 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.149 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.269 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 962.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.170843764705886 |
| Inchi | InChI=1S/C44H50O24/c1-16-29(49)34(54)37(57)42(63-16)62-15-26-32(52)36(56)41(44(66-26)67-40-33(53)28-21(47)12-20(46)13-22(28)64-39(40)18-5-7-19(45)8-6-18)68-43-38(58)35(55)31(51)25(65-43)14-61-27(48)9-4-17-10-23(59-2)30(50)24(11-17)60-3/h4-13,16,25-26,29,31-32,34-38,41-47,49-52,54-58H,14-15H2,1-3H3/b9-4+/t16-,25+,26+,29-,31+,32+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all