[(1S,2R,8R,10R,19S,20S,35R,39R)-8,9,9,13,14,25,26,27,30,31,32,35-dodecahydroxy-4,7,17,22-tetraoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.023,28.029,34]tetraconta-5,11,13,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162862095
Connections displayed (default: 10).
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| Topological Polar Surface Area | 453.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,8R,10R,19S,20S,35R,39R)-8,9,9,13,14,25,26,27,30,31,32,35-dodecahydroxy-4,7,17,22-tetraoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.023,28.029,34]tetraconta-5,11,13,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C41H30O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCCCZTBAYDERBM-XSZDUELUSA-N |
| Fcsp3 | 0.2439024390243902 |
| Logs | -3.613 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.814 |
| Compound Name | [(1S,2R,8R,10R,19S,20S,35R,39R)-8,9,9,13,14,25,26,27,30,31,32,35-dodecahydroxy-4,7,17,22-tetraoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.023,28.029,34]tetraconta-5,11,13,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.097 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 954.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.977893270588239 |
| Inchi | InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-36(56)11-5-17(46)27(51)31-22(11)23-12(38(58)64-30)6-19(47)41(61,68-31)40(23,59)60/h1-6,18,23,30,32-33,35,39,42-46,48-53,55,59-61H,7H2/t18-,23-,30+,32+,33-,35+,39-,41-/m0/s1 |
| Smiles | C1[C@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5[C@@H](O1)O)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@@H]8C(=CC(=O)[C@@](C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients