(7S,7aR)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,7a,8,9,10-hexahydroindolizino[7,6-c]quinoline-6,12-dione
PubChem CID: 6325413
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,7aR)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,7a,8,9,10-hexahydroindolizino[7,6-c]quinoline-6,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H22N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWGANRXBUPWVLV-CRAIPNDOSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.503 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.13 |
| Compound Name | (7S,7aR)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,7a,8,9,10-hexahydroindolizino[7,6-c]quinoline-6,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.153 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.610382266666667 |
| Inchi | InChI=1S/C23H22N2O5/c1-29-16-10-12(11-17(30-2)21(16)26)18-15-8-5-9-25(15)23(28)19-13-6-3-4-7-14(13)24-22(27)20(18)19/h3-4,6-7,10-11,15,18,26H,5,8-9H2,1-2H3,(H,24,27)/t15-,18-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CCCN3C(=O)C4=C2C(=O)NC5=CC=CC=C54 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients