Mitragynaline
PubChem CID: 636690
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| Compound Synonyms | Mitragynaline, DTXSID90348382, 132943-52-3, 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydro-indolo[2,3-alpha]quinolizine-2-carboxylic acid methyl ester, indolo[2,3-a]quinolizine-2-carboxylic acid, 3-ethyl-1-formyl-4,6,7,12-tetrahydro-8-methoxy-4-oxo-, methyl ester, methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydroindolo[2,3-a]quinolizine-2-carboxylate, methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate, 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydro-indolo(2,3-alpha)quinolizine-2-carboxylic acid methyl ester, indolo(2,3-a)quinolizine-2-carboxylic acid, 3-ethyl-1-formyl-4,6,7,12-tetrahydro-8-methoxy-4-oxo-, methyl ester, methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydroindolo(2,3-a)quinolizine-2-carboxylate, methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo(2,3-a)quinolizine-2-carboxylate, DTXCID20299454 |
|---|---|
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H20N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REAILSCOPNKOKV-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.791 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.596 |
| Compound Name | Mitragynaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.137 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.400608571428572 |
| Inchi | InChI=1S/C21H20N2O5/c1-4-11-16(21(26)28-3)13(10-24)19-18-12(8-9-23(19)20(11)25)17-14(22-18)6-5-7-15(17)27-2/h5-7,10,22H,4,8-9H2,1-3H3 |
| Smiles | CCC1=C(C(=C2C3=C(CCN2C1=O)C4=C(N3)C=CC=C4OC)C=O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Pannonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ixeris Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Knautia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mitragyna Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Penstemon Gentianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Picris Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all