(6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carbaldehyde
PubChem CID: 46895105
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHLISMCEGCAYID-CQSZACIVSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.89 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.575 |
| Compound Name | (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 295.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5681319636363638 |
| Inchi | InChI=1S/C18H17NO3/c1-22-18-15(21)9-12-6-7-19(10-20)14-8-11-4-2-3-5-13(11)17(18)16(12)14/h2-5,9-10,14,21H,6-8H2,1H3/t14-/m1/s1 |
| Smiles | COC1=C(C=C2CCN([C@H]3C2=C1C4=CC=CC=C4C3)C=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients