Malonylshisonin
PubChem CID: 11972402
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| Compound Synonyms | Malonylshisonin, 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, 3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid, 3-(((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)prop-2-enoyloxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid, 3-(((3S,4S,6S)-6-(2-(3,4-dihydroxyphenyl)-7-hydroxy-3-((2S,5S)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid, 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, 3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, CHEBI:80435, Q23055392, 129932-00-9 |
|---|---|
| Topological Polar Surface Area | 330.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C39H39O21+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCZDGTUAMVKZNE-KMKFZPLVSA-O |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.99 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.48 |
| Compound Name | Malonylshisonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 843.198 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 843.198 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 843.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0041973333333387 |
| Inchi | InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients