2-[(1S,3R,12bS)-3-ethyl-1-formyl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-ylidene]-3-oxopropanoic acid
PubChem CID: 162926916
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1S,3R,12bS)-3-ethyl-1-formyl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-ylidene]-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | True |
| Molecular Formula | C21H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMDFIBIKBBICGI-LCMPSIMXSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-[(1S,3R,12bS)-3-ethyl-1-formyl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-ylidene]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 366.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9243520666666676 |
| Inchi | InChI=1S/C21H22N2O4/c1-2-12-9-23-8-7-14-13-5-3-4-6-17(13)22-19(14)20(23)15(10-24)18(12)16(11-25)21(26)27/h3-6,10-12,15,20,22H,2,7-9H2,1H3,(H,26,27)/t12-,15-,20-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2[C@H](C1=C(C=O)C(=O)O)C=O)NC4=CC=CC=C34 |
| Defined Bond Stereocenter Count | 0.0 |
- 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