[(1R,18R,19R,21S,22R)-6,8,11,12,13-pentahydroxy-3,7,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-5,8,10,12,14-pentaen-19-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 54708133
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 441.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | XRXHUBVQDJXFCE-RCKHYSADSA-N |
| Fcsp3 | 0.1707317073170731 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Compound Name | [(1R,18R,19R,21S,22R)-6,8,11,12,13-pentahydroxy-3,7,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-5,8,10,12,14-pentaen-19-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.103 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 938.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,18R,19R,21S,22R)-6,8,11,12,13-pentahydroxy-3,7,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-5,8,10,12,14-pentaen-19-yl]methyl 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.279097626865676 |
| Inchi | InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-37(58)11-3-17(44)27(51)18(45)4-11)35(41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12)66-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55/h1-8,14,23,33-35,41-53,55-56H,9H2/t14?,23-,33-,34-,35-,41+/m1/s1 |
| Smiles | C1=C(C(=O)C(=C2C1C(=O)O[C@@H]3[C@@H]([C@@H]([C@H](O[C@H]3OC(=O)C4=CC(=C(C(=C4)O)O)O)COC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C62)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H30O26 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients