(1S,1'R,4R,5S,5'R,6S,8'R,9S,9'S,11R,12R,15R,16R,17'R,18'R,22S)-5',7',16-trimethylspiro[10,21-dioxa-18-azaoctacyclo[14.6.3.15,12.01,15.02,12.04,6.06,11.018,22]hexacos-2-ene-9,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
| Internal ID | 7710633c-b4ab-449a-bbc1-0844ca123620 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,1'R,4R,5S,5'R,6S,8'R,9S,9'S,11R,12R,15R,16R,17'R,18'R,22S)-5',7',16-trimethylspiro[10,21-dioxa-18-azaoctacyclo[14.6.3.15,12.01,15.02,12.04,6.06,11.018,22]hexacos-2-ene-9,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane] |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H60N2O2/c1-36-8-4-10-42-29(36)7-13-39-22-40(25(19-31(39)42)18-27(39)33(42)44(3)23-36)14-15-41-26-20-32-38(21-28(26)41,34(41)47-40)12-6-30-37(2)9-5-11-43(30,32)35-45(24-37)16-17-46-35/h20,25-31,33-35H,4-19,21-24H2,1-3H3/t25?,26-,27-,28+,29-,30-,31-,33-,34+,35+,36+,37+,38-,39?,40+,41-,42+,43+/m1/s1 |
| InChI Key | DILURHPOBCZYFC-RMAHNFLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H60N2O2 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.46547916 g/mol |
| Topological Polar Surface Area (TPSA) | 24.90 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (1S,1'R,4R,5S,5'R,6S,8'R,9S,9'S,11R,12R,15R,16R,17'R,18'R,22S)-5',7',16-trimethylspiro[10,21-dioxa-18-azaoctacyclo[14.6.3.15,12.01,15.02,12.04,6.06,11.018,22]hexacos-2-ene-9,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]](https://plantaedb.com/storage/docs/compounds/2023/11/59e35d80-85d1-11ee-9988-a15c650ef799.jpg "2D Structure of (1S,1'R,4R,5S,5'R,6S,8'R,9S,9'S,11R,12R,15R,16R,17'R,18'R,22S)-5',7',16-trimethylspiro[10,21-dioxa-18-azaoctacyclo[14.6.3.15,12.01,15.02,12.04,6.06,11.018,22]hexacos-2-ene-9,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]")
| 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 | 97.61% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 96.69% | 95.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.89% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.29% | 96.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 94.02% | 98.46% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.64% | 93.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.02% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 90.99% | 96.06% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.11% | 85.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.85% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.81% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.14% | 93.99% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.05% | 100.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.78% | 95.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.55% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.46% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.33% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.85% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.61% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.25% | 98.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.95% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.70% | 90.24% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.04% | 94.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.98% | 99.18% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.93% | 95.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.94% | 92.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.18% | 94.01% |
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.
| Delphinium staphisagria |
| PubChem | 163190223 |
| LOTUS | LTS0193157 |
| wikiData | Q104981480 |