tsangibeilin B, rel-
PubChem CID: 54671629
Connections displayed (default: 10).
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| Compound Synonyms | tsangibeilin B, rel-, CHEMBL1821986, CHEBI:69314, Tsangibeilin B, BDBM50353024, 1,3-benzodioxol-5-ylmethyl[?]carboxylic acid, Q27137655 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXINWPCQBUXMER-STJBOKOVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.86 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.598 |
| Compound Name | tsangibeilin B, rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.524236030769231 |
| Inchi | InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,17+,20-,21-/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)CC5=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 Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Dealbata (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