7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-
PubChem CID: 158516
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| Compound Synonyms | N-Formylanonaine, 83459-45-4, 7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)-, CHEMBL1170090, (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde, (-)-N-Formylanonaine, DTXSID901003446, BDBM50322068, 5,6,7a,8-Tetrahydro-2H,7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-7-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT741 |
| Xlogp | 2.8 |
| Molecular Formula | C18H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNKDZOMBELOPQZ-CQSZACIVSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.467 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.79 |
| Compound Name | 7H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-7-carboxaldehyde,5,6,7a,8-tetrahydro-, (7aR)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 293.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7413327636363642 |
| Inchi | InChI=1S/C18H15NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,8-9,14H,5-7,10H2/t14-/m1/s1 |
| Smiles | C1CN([C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Baccharis Truncata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Benedicta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chuquiraga Erinacea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cuphea Hyssopifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Eria Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Euphorbia Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Fouquieria Diguetii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Gynoxys Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lathyrus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Ononis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pedicularis Rex (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Pinus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Posidonia Oceanica (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Pyrus Bourgaeana (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Sorbus Torminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Suaeda Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Triunia Erythrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients