Telocinobufatoxin
PubChem CID: 156077
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Telocinobufatoxin, 72093-20-0, Bufa-20,22-dienolide, 3-((8-((4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1,8-dioxooctyl)oxy)-5,14-dihydroxy-, (3beta(S),5beta)-, (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid, (2S)-5-(diaminomethylideneamino)-2-((8-(((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-8-oxooctanoyl)amino)pentanoic acid, DTXSID60992816, 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-5,14-dihydroxybufa-20,22-dienolide |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C38H58N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVQQTFUNFWUIQD-KAQSRPFMSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -3.444 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.887 |
| Compound Name | Telocinobufatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.42 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 714.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7918450235294117 |
| Inchi | InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t25-,26+,27-,28+,29-,35+,36+,37-,38-/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)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)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 - 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