(3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | 8a190677-2bfa-4a3b-abc1-fa91a8223277 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | CC1CCC(=NC1)C(C)C2CCC3C2(C(CC4C3CC=C5C4(CCC(C5)O)C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C |
| InChI | InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)11-12-26(18,3)23(20)14-25(30)27(21,22)4/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,25-,26-,27+/m0/s1 |
| InChI Key | DWWGVLXWLZBQTA-BPYQHENFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H43NO2 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 52.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/07/vermitaline.jpg "2D Structure of (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.24% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.19% | 89.05% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.01% | 96.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.88% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.92% | 86.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.36% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.51% | 98.46% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.84% | 95.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.01% | 99.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.49% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.17% | 95.56% |
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.
| Artemisia lagocephala |
| Tanacetum parthenium |
| Veratrum nigrum |
| PubChem | 101861833 |
| NPASS | NPC135382 |
| LOTUS | LTS0197235 |
| wikiData | Q104990800 |