Oubatchensine
PubChem CID: 16081672
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| Compound Synonyms | Oubatchensine, 6-hydroxy-7-methoxy-12-methyl-16,18-dioxa-12-azatetracyclo[11.7.0.04,9.015,19]icosa-1(20),4,6,8,13,15(19)-hexaene-2,3-dione, 6-hydroxy-7-methoxy-12-methyl-16,18-dioxa-12-azatetracyclo(11.7.0.04,9.015,19)icosa-1(20),4,6,8,13,15(19)-hexaene-2,3-dione |
|---|---|
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-7-methoxy-12-methyl-16,18-dioxa-12-azatetracyclo[11.7.0.04,9.015,19]icosa-1(20),4,6,8,13,15(19)-hexaene-2,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H17NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBKKJLPONCVHHE-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -5.619 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.987 |
| Compound Name | Oubatchensine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 355.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8936836615384625 |
| Inchi | InChI=1S/C19H17NO6/c1-20-4-3-10-5-15(24-2)14(21)6-11(10)18(22)19(23)12-7-16-17(8-13(12)20)26-9-25-16/h5-8,21H,3-4,9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)C(=O)C3=CC4=C(C=C31)OCO4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients