(1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-1-sulfonate
PubChem CID: 10552557
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| Compound Synonyms | SCHEMBL20265897 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-1-sulfonate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C23H28N2O7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSAFLXQFFAEFGE-UHJJRLFFSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.276 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.25 |
| Compound Name | (1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-1-sulfonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.162 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8783616545454556 |
| Inchi | InChI=1S/C23H28N2O7S/c1-5-13-11-25-10-9-14-19-16(7-6-8-17(19)31-3)24-20(14)21(25)22(33(27,28)29)18(13)15(12-30-2)23(26)32-4/h6-8,12-13,18,22H,5,9-11H2,1-4H3,(H,27,28,29)/b15-12+/t13-,18+,22+/m1/s1 |
| Smiles | CC[C@@H]1C[N+]2=C([C@H]([C@@H]1/C(=C\OC)/C(=O)OC)S(=O)(=O)[O-])C3=C(CC2)C4=C(N3)C=CC=C4OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients