(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone
PubChem CID: 44567110
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL505828 |
|---|---|
| Topological Polar Surface Area | 522.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C48H28O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESAEKUFXJFTFG-SMFQJOPGSA-N |
| Fcsp3 | 0.125 |
| Logs | -8.101 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.048 |
| Compound Name | (10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.850663579487183 |
| Inchi | InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@@H]8[C@H]9[C@@H](C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients