Giadmmrdajabjm-oaqcrpkasa-
PubChem CID: 21668995
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| Compound Synonyms | GIADMMRDAJABJM-OAQCRPKASA-, InChI=1/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H |
|---|---|
| Topological Polar Surface Area | 382.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1'R,3S,3aR,4'S,5'R,6R,6aS,7'S,8'R,17'R,18'R,19'R,25'S)-3,6a,13',14',18',19',25'-heptahydroxy-5'-(hydroxymethyl)-2',5,10',23'-tetraoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-7'-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -4.8 |
| Molecular Formula | C33H28O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIADMMRDAJABJM-OAQCRPKASA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -1.931 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.211 |
| Compound Name | Giadmmrdajabjm-oaqcrpkasa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.097 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 808.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6893800736842148 |
| Inchi | InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H2/t12-,13+,18-,19+,21+,22+,23+,26-,29-,30+,31+,32+,33-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)CO)OC5=O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Amaniense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Craspidospermum Verticillatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients