Methyl 3-(3-hydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)propanoate
| Internal ID | cab63846-2cc5-4aca-a8fc-917668949d09 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids |
| IUPAC Name | methyl 3-(3-hydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)propanoate |
| SMILES (Canonical) | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)CCC(=O)OC |
| SMILES (Isomeric) | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)N(C1)CCC(=O)OC |
| InChI | InChI=1S/C31H45NO5/c1-17-14-24-28(32(16-17)13-10-25(34)36-5)19(3)31(37-24)12-9-22-23-7-6-20-15-21(33)8-11-30(20,4)27(23)29(35)26(22)18(31)2/h6,17,19,21-24,27-28,33H,7-16H2,1-5H3 |
| InChI Key | MXDPCHQGAQFRMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H45NO5 |
| Molecular Weight | 511.70 g/mol |
| Exact Mass | 511.32977354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(3-hydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e3ce86a0-8608-11ee-ad0c-c94dd710ab25.jpg "2D Structure of Methyl 3-(3-hydroxy-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl)propanoate")
| 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 | 99.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.63% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.22% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.01% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.31% | 94.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.82% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.21% | 92.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.59% | 98.59% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.96% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.53% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.37% | 85.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.15% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.78% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.42% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.77% | 96.00% |
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 | 14804160 |
| LOTUS | LTS0073383 |
| wikiData | Q104888388 |