Cinobufaginol
PubChem CID: 12303266
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| Compound Synonyms | Cinobufaginol, 6691-83-4, [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate, 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta,19-trihydroxy-, 16-acetate, ((1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-5-yl) acetate, AKOS040760332, FS-7221, DA-72229, E88769 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KDRVIPFIZZDLGB-CDIOGTMDSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Cinobufaginol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.087361654545456 |
| Inchi | InChI=1S/C26H34O7/c1-14(28)32-22-21(15-3-6-20(30)31-12-15)24(2)9-8-18-19(26(24)23(22)33-26)5-4-16-11-17(29)7-10-25(16,18)13-27/h3,6,12,16-19,21-23,27,29H,4-5,7-11,13H2,1-2H3/t16-,17+,18+,19-,21+,22-,23-,24-,25-,26-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6 |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H34O7 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients