[(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162943129
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 522.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C48H30O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMGCAHRKIVCLFW-XGQFUANESA-N |
| Fcsp3 | 0.125 |
| Logs | -5.044 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.218 |
| Compound Name | [(1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1086.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1086.08 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1086.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.050614061538464 |
| Inchi | InChI=1S/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(66)36(25)64)21-23-20(33(61)37(65)34(21)62)19-10(5-15(53)29(57)32(19)60)45(69)74-16-6-73-44(68)8-3-13(51)27(55)30(58)17(8)18-9(4-14(52)28(56)31(18)59)46(70)75-39(16)41(77-47(23)71)42(40)78-48(24)72/h1-5,16,39-42,49-66H,6H2/t16-,39-,40+,41+,42-/m0/s1 |
| Smiles | C1[C@H]2[C@@H]([C@@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Polygonifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hakea Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Meliosma Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients