5-Desgalloylstachyurin
PubChem CID: 10417809
Connections displayed (default: 10).
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| Compound Synonyms | 5-desgalloylstachyurin, CHEMBL488110, (14R,15S,19S)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione, (14R,15S,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione, BDBM50269547, PD182561 |
|---|---|
| Topological Polar Surface Area | 388.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P00742, P00735 |
| Iupac Name | (14R,15S,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT2533 |
| Xlogp | 0.1 |
| Molecular Formula | C34H24O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHBITXAMNKHJCR-VGYCLGPVSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.353 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.295 |
| Compound Name | 5-Desgalloylstachyurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.076 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 784.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.999415657142861 |
| Inchi | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all