(3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[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]-11-one
| Internal ID | 86e5914f-ce4c-4dac-9655-c8dd6c162456 |
| 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,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[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]-11-one |
| SMILES (Canonical) | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)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)O)C)NC1 |
| InChI | InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19+,20-,21+,23+,24-,26-,27-/m0/s1 |
| InChI Key | CLEXYFLHGFJONT-MJDQMFHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39NO3 |
| Molecular Weight | 425.60 g/mol |
| Exact Mass | 425.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[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]-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/c85aa940-854d-11ee-b55d-cf9adeff14b3.jpg "2D Structure of (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[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]-11-one")
| 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 | 95.83% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.08% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.98% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.90% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.97% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.83% | 88.84% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.74% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.59% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.09% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.12% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.35% | 93.04% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.27% | 91.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.17% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.16% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.98% | 90.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.33% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.07% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.68% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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 album |
| PubChem | 162903886 |
| LOTUS | LTS0121635 |
| wikiData | Q104888979 |