[(3S,4S,6S)-6-[5-[5-[(2S,4S,5S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 57126444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 453.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4S,6S)-6-[5-[5-[(2S,4S,5S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C51H53O28+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMHKKALEZOJWDP-SYEACPEDSA-O |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.919 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.887 |
| Compound Name | [(3S,4S,6S)-6-[5-[5-[(2S,4S,5S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1113.27 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1113.27 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1113.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.943411881012666 |
| Inchi | InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33?,34?,35?,39-,40-,41-,42?,43+,44+,45?,46?,47?,49-,50-,51-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C=CC(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=CC(=C3O)O)C4=C(C=C5C(=CC(=CC5=[O+]4)O)O[C@H]6C([C@H]([C@@H](C(O6)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)O[C@H]8C(C([C@@H](C(O8)CO)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients