4Alpha,5Alpha-Epoxybeilschmin A
PubChem CID: 71454057
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| Compound Synonyms | 4Alpha,5Alpha-Epoxybeilschmin A, 6-((1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo(3.1.0)hexan-1-yl)-4-methoxy-1,3-benzodioxole, 6-[(1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexan-1-yl]-4-methoxy-1,3-benzodioxole, CHEMBL2204388 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexan-1-yl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHMOQQOVENTEQO-UHLCPZAPSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.657 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.449 |
| Compound Name | 4Alpha,5Alpha-Epoxybeilschmin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4152602129032275 |
| Inchi | InChI=1S/C23H26O8/c1-12-19(13-7-15(24-3)20(27-6)16(8-13)25-4)30-23(22(12,2)31-23)14-9-17(26-5)21-18(10-14)28-11-29-21/h7-10,12,19H,11H2,1-6H3/t12-,19+,22+,23+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@@]2([C@]1(O2)C)C3=CC4=C(C(=C3)OC)OCO4)C5=CC(=C(C(=C5)OC)OC)OC |
| Nring | 5.0 |
| 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: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