tsangibeilin A, rac-
PubChem CID: 54671628
Connections displayed (default: 10).
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| Compound Synonyms | tsangibeilin A, rac-, CHEMBL1821985, CHEBI:69313, Tsangibeilin A, BDBM50353023, Q27137654 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,3R,6R,7R,10S,11S,12S)-2-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSXKICOQNGDABW-UILCEBSMSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.989 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.951 |
| Compound Name | tsangibeilin A, rac- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.240673028571429 |
| Inchi | InChI=1S/C24H26O4/c25-24(26)18-6-5-14-11-19-15(16-7-8-17(18)22(14)23(16)19)3-1-2-13-4-9-20-21(10-13)28-12-27-20/h4-10,14-19,22-23H,1-3,11-12H2,(H,25,26)/t14-,15-,16-,17+,18-,19+,22-,23-/m1/s1 |
| Smiles | C1[C@H]2C=C[C@H]([C@H]3[C@@H]2[C@H]4[C@@H]1[C@@H]([C@H]4C=C3)CCCC5=CC6=C(C=C5)OCO6)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients