4Alpha,5Alpha-Epoxybeilschmin B
PubChem CID: 71459474
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| Compound Synonyms | 4Alpha,5Alpha-Epoxybeilschmin B, (1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo(3.1.0)hexane, (1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexane, CHEMBL2204389 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexane |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPWGVHVPLFYMJZ-POAYHSMPSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.187 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.277 |
| Compound Name | 4Alpha,5Alpha-Epoxybeilschmin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.455675200000002 |
| Inchi | InChI=1S/C24H30O8/c1-13-20(14-9-16(25-3)21(29-7)17(10-14)26-4)31-24(23(13,2)32-24)15-11-18(27-5)22(30-8)19(12-15)28-6/h9-13,20H,1-8H3/t13-,20+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@@]2([C@]1(O2)C)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all