(6aS)-2,10,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol
PubChem CID: 52949573
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| Compound Synonyms | CHEMBL1270256 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275 |
| Iupac Name | (6aS)-2,10,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C23H26F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTTPPKAGAOPYOF-UQKRIMTDSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | 0.078 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.981 |
| Compound Name | (6aS)-2,10,11-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 469.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.171 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 469.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.81121810909091 |
| Inchi | InChI=1S/C21H25NO4.C2HF3O2/c1-22(2)9-8-13-11-16(25-4)20(23)19-17(13)14(22)10-12-6-7-15(24-3)21(26-5)18(12)19, 3-2(4,5)1(6)7/h6-7,11,14H,8-10H2,1-5H3, (H,6,7)/t14-, /m0./s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC)C.C(=O)(C(F)(F)F)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all