Mitragynine
PubChem CID: 3034396
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| Compound Synonyms | MITRAGYNINE, 4098-40-2, (-)-Mitragynine, Skf 12711, Mitragynin, 9-Methoxycorynantheidine, Mitragynine [MI], SK&F 12711, UNII-EP479K822J, CHEBI:6956, HSDB 7901, EP479K822J, MITRAGYNINE PICRATE, MITRAGYNINE [WHO-DD], CHEMBL299031, (E)-Methyl 2-((2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate, methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, 16,17-Didehydro-9,17-dimethoxy-17,18-seco-20-alpha-yohimban-16-carboxylic acid methyl ester, kratom alkaloids, Mitragynine (100?g/mL in Methanol), (.ALPHA.E,2S,3S,12.BETA.S)-3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-METHOXY-.ALPHA.-(METHOXYMETHYLENE)-INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID METHYL ESTER, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-METHOXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3S,12BS)-, methyl (2E)-2-[(2S,4S,5S)-5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-methoxyprop-2-enoate, Methyl (2E)-2-((2S,4S,5S)-5-ethyl-12-methoxy-7,17-diazatetracyclo(8.7.0.0,.0,)heptadeca-1(10),11(16),12,14-tetraen-4-yl)-3-methoxyprop-2-enoic acid, methyl (2E)-2-((2S,4S,5S)-5-ethyl-12-methoxy-7,17-diazatetracyclo(8.7.0.0^(2,7).0^(11,16))heptadeca-1(10),11,13,15-tetraen-4-yl)-3-methoxyprop-2-enoate, Methyl (2E)-2-[(2S,4S,5S)-5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoic acid, methyl (E)-2-((2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyprop-2-enoate, SK&F-12711, Mitragynine - 95%, Mitragynine - 97%, (E)-methyl 2-((2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-\ octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyacrylate ethanol solvate, (E)-methyl 2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-\ octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyacrylate ethanol solvate, SCHEMBL875799, SCHEMBL875800, SK And F 12711, SK And F-12711, GTPL13149, Mitragynine, 1mg/ml in Methanol, LELBFTMXCIIKKX-QVRQZEMUSA-N, DTXSID701032140, GLXC-02988, Mitragynine, 0.1mg/ml in Methanol, BDBM50474152, FM26024, Mitragynine 100 microg/mL in Methanol, NCGC00488797-01, 1ST40382, BM164595, DB-299985, C09226, Q414299, (a-E,2S,3S,12bS)-3-Ethyl-1,2,3,4,6,7,12 ,12b-octahydro-8-methoxy-a-(methoxymethylene)-indolo[2 ,3-a]quinolizine-2-acetic acid methyl ester, (alphaE,2S,3S,12betaS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-indolo(2,3-a)quinolizine-2-acetic acid methyl ester, (E)-methyl2-((2s,3s,12bs)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-METHOXY-ALPHA-(METHOXYMETHYLENE)-, METHYL ESTER, (ALPHAE,2S,3S,12BS)-, methyl(e)-2-[(2s,3s,12bs)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P97266, P41143, P41144, P41145, P18089, P08913, P25100, P35368, P35348, P35372, P41146, P18825, P32300, P33534, P42866 |
| Iupac Name | methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Target Id | NPT271, NPT272, NPT145, NPT1788, NPT1789, NPT221, NPT222, NPT223, NPT224 |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LELBFTMXCIIKKX-QVRQZEMUSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.874 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.733 |
| Synonyms | Mitragynine ethanedisulfonate, SK And F-12711, Mitragynine monohydrochloride, SK And F 12711, Mitragynine, (3beta,16E,20beta)-isomer, Mitragynine, (16E)-isomer, Mitragynine, (3beta,16E)-isomer, 16,17-Didehydro-9,17-dimethoxy-17,18-seco-20-alpha-yohimban-16-carboxylic acid methyl ester, Kratom alkaloids, Methyl (2E)-2-[(2S,4S,5S)-5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoic acid |
| Compound Name | Mitragynine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.292673772413795 |
| Inchi | InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1 |
| Smiles | CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Anthyllis Onobrychoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cryptocarya Lividula (Plant) Rel Props:Source_db: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