(1R,3R,3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
| Internal ID | a447689e-21d2-4f79-a972-c1e46216d386 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids |
| IUPAC Name | (1R,3R,3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[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)CCC4C5CCC6CC(CC(C6(C5C(=O)C4=C3C)C)O)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[C@@H]6C[C@H](C[C@H]([C@@]6([C@H]5C(=O)C4=C3C)C)O)O)C)NC1 |
| InChI | InChI=1S/C27H41NO4/c1-13-9-20-24(28-12-13)15(3)27(32-20)8-7-18-19-6-5-16-10-17(29)11-21(30)26(16,4)23(19)25(31)22(18)14(27)2/h13,15-21,23-24,28-30H,5-12H2,1-4H3/t13-,15+,16+,17+,18-,19-,20+,21+,23+,24-,26+,27-/m0/s1 |
| InChI Key | RGTMFUMMFMNSOX-VXEVWSOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H41NO4 |
| Molecular Weight | 443.60 g/mol |
| Exact Mass | 443.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 2.80 |
| BDBM50090178 |
![2D Structure of (1R,3R,3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[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/2023/11/3fd03040-855d-11ee-a5ae-694fd3eced78.jpg "2D Structure of (1R,3R,3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.00% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.28% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.20% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.97% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.68% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.19% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.84% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.55% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.09% | 89.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.84% | 93.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.28% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.20% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.68% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.95% | 88.84% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.52% | 97.63% |
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 | 122178949 |
| LOTUS | LTS0104651 |
| wikiData | Q105236070 |