(3'aR,4aR,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
| Internal ID | cba8c892-dfeb-4ddc-b7a5-330eaa658f92 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids |
| IUPAC Name | (3'aR,4aR,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one |
| SMILES (Canonical) | CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 |
| SMILES (Isomeric) | CC1C[C@@H]2[C@@H](C([C@]3(O2)CC[C@@H]4[C@H]5CC(=O)[C@@H]6CC(CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 |
| InChI | InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14?,16?,17?,18-,20+,21-,22-,24+,25+,26+,27-/m0/s1 |
| InChI Key | KYELXPJVGNZIGC-YNUAUMRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3'aR,4aR,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c0c32b40-8647-11ee-81f6-49b094764b96.jpg "2D Structure of (3'aR,4aR,6aS,6bR,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.63% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.72% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.67% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.05% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.66% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.24% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.96% | 97.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.84% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.24% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.51% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.86% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.48% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.48% | 97.05% |
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.
| Fritillaria sichuanica |
| Fritillaria thunbergii |
| Fritillaria unibracteata var. wabuensis |
| PubChem | 138114701 |
| LOTUS | LTS0097298 |
| wikiData | Q105147681 |