Methyl 4,15,16-trimethoxy-3,6-dioxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,7,9(17),13,15-hexaene-10-carboxylate
PubChem CID: 162876373
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4,15,16-trimethoxy-3,6-dioxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,7,9(17),13,15-hexaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H19NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQLUWLSKDCRQLU-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.557 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.466 |
| Compound Name | Methyl 4,15,16-trimethoxy-3,6-dioxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,7,9(17),13,15-hexaene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.879547013793104 |
| Inchi | InChI=1S/C21H19NO7/c1-26-14-9-13(23)11-8-12-16-10(5-6-22(12)21(25)29-4)7-15(27-2)20(28-3)18(16)17(11)19(14)24/h7-9H,5-6H2,1-4H3 |
| Smiles | COC1=CC(=O)C2=CC3=C4C(=CC(=C(C4=C2C1=O)OC)OC)CCN3C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients