Spegatrine
| Internal ID | ebc3f386-b4b6-44d3-a385-3bb1e1601ec3 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (1S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| SMILES (Canonical) | CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)O)CO)C |
| SMILES (Isomeric) | C/C=C\1/C[N+]2([C@H]3C[C@H]1[C@H](C2CC4=C3NC5=C4C=C(C=C5)O)CO)C |
| InChI | InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1 |
| InChI Key | DOTYYDUNWITJSJ-SYMHJQAPSA-O |
| Popularity | 3 references in papers |
| Molecular Formula | C20H25N2O2+ |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.191603044 g/mol |
| Topological Polar Surface Area (TPSA) | 56.20 Ų |
| XlogP | 1.70 |
| 47326-53-4 |
| (1S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| AKOS032948989 |
| Sarpaganium, 10,17-dihydroxy-4-methyl- |
| Q15427854 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 96.34% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.27% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.09% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.00% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.81% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.49% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.59% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.55% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.37% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.28% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.05% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.97% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.27% | 92.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.26% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Rauvolfia sellowii |
| Rauvolfia sprucei |
| PubChem | 6441055 |
| LOTUS | LTS0070267 |
| wikiData | Q15427854 |