Telocinobufagin
PubChem CID: 259991
Connections displayed (default: 10).
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| Compound Synonyms | Telocinobufagin, 472-26-4, Telocinobufogenin, Telecinobufagin, NSC 119989, CHEBI:80908, BRN 0056287, 4-18-00-02553 (Beilstein Handbook Reference), 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one, 3,5,14-Trihydroxybufa-20,22-dienolide, 3beta,5beta,14-trihydroxy-bufa-20,22-dienolide, Telobufotoxin, Telocinobufogenin, 3beta,5,14-Trihydroxy-5beta-bufa-20,22-dienolide, 5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-, Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3beta,5beta)-, 5.beta.-Bufa-20, 3.beta.,5,14-trihydroxy-, Bufa-20, 3,5,14-trihydroxy-, (3.beta.,5.beta.)-, 5-((3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)pyran-2-one, MFCD00468034, 5.beta.-Bufa-20,22-dienolide, 3.beta.,5,14-trihydroxy-, SCHEMBL866975, Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3.beta.,5.beta.)-, CHEMBL463273, 3-beta,5,14-Trihydroxy-5-beta-bufa-20,22-dienolide, DTXSID701316861, HY-N0885, NSC90782, BDBM50593518, NSC-90782, NSC119989, AKOS030526152, CS-3703, NSC-119989, NCGC00485919-01, DA-58387, MS-26870, C17072, 3beta,5beta,14beta-trihydroxy-bufa-20,22-dienolide, Q27151407, (3beta,5beta)-3,5,14-Trihydroxybufa-20,22-dienolide, 5beta-Bufa-20,22-dienolide, 3beta,5,14-trihydroxy-(8CI), Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3beta,5beta)-(9CI) |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBSOJKPTQWWJJD-ZBDZJSKLSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.581 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.597 |
| Compound Name | Telocinobufagin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1833956482758627 |
| Inchi | InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hedyotis Verticillata (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all