Cinobufagin-3-hemisuccinate
PubChem CID: 11969464
Connections displayed (default: 10).
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| Compound Synonyms | NSC234204, 36615-12-0, CINOBUFAGIN-3-HEMISUCCINATE, CHEMBL2069015, DTXSID00474924, NSC-234204, Bufa-20, 16-(acetyloxy)-3-(3-carboxy-1-oxopropoxy)-14,15-epoxy-, (3.beta.,5.beta.,15.beta.,16.beta.)- |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFKJGXMLXPRSOS-PZEZGBRNSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.27 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.763 |
| Compound Name | Cinobufagin-3-hemisuccinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0988211538461554 |
| Inchi | InChI=1S/C30H38O9/c1-16(31)37-26-25(17-4-8-23(34)36-15-17)29(3)13-11-20-21(30(29)27(26)39-30)6-5-18-14-19(10-12-28(18,20)2)38-24(35)9-7-22(32)33/h4,8,15,18-21,25-27H,5-7,9-14H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,25+,26-,27-,28+,29-,30-/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)OC(=O)CCC(=O)O)C)C)C6=COC(=O)C=C6 |
| Nring | 6.0 |
| 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