[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] formate
| Internal ID | 581ba4e8-9cc6-4714-8505-5a8b7990c416 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids |
| IUPAC Name | [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] formate |
| SMILES (Canonical) | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC=O)C)NC1 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)OC=O)C)NC1 |
| InChI | InChI=1S/C28H39NO4/c1-15-11-22-25(29-13-15)17(3)28(33-22)10-8-20-21-6-5-18-12-19(32-14-30)7-9-27(18,4)24(21)26(31)23(20)16(28)2/h5,14-15,17,19-22,24-25,29H,6-13H2,1-4H3/t15-,17+,19-,20-,21-,22+,24+,25-,27-,28-/m0/s1 |
| InChI Key | RSRKUUDRGRLQRU-AROXZRCDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H39NO4 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 64.60 Ų |
| XlogP | 3.50 |
| BDBM50090181 |
![2D Structure of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/f20f6230-8757-11ee-9b5d-e33cac86c1b7.jpg "2D Structure of [(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] formate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.23% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.96% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.53% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.36% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.69% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.35% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.34% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.79% | 88.84% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.58% | 91.38% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.47% | 95.51% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.61% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.37% | 86.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.40% | 91.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.11% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.63% | 91.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.63% | 97.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.85% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.90% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.49% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.26% | 95.92% |
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.
| Veratrum nigrum |
| PubChem | 122178946 |
| LOTUS | LTS0044567 |
| wikiData | Q105244843 |