(1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]
| Internal ID | 8c05c0ac-0630-4338-ae5c-a94a2f9fb774 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane] |
| SMILES (Canonical) | CC12CCCC34C1CCC56C3CC(C(C5C4N(C2)C)OC)C7(C6)CCC89C1C8C=C2C3=C(CCC2(C1)C9O7)C1(CC(C3)CN(C1)C)C |
| SMILES (Isomeric) | C[C@]12CCC[C@@]34[C@H]1CC[C@@]56[C@@H]3C[C@@H]([C@H]([C@H]5[C@@H]4N(C2)C)OC)[C@@]7(C6)CC[C@@]89[C@H]1[C@@H]8C=C2C3=C(CC[C@@]2(C1)[C@@H]9O7)[C@]1(C[C@@H](C3)CN(C1)C)C |
| InChI | InChI=1S/C43H60N2O2/c1-37-9-6-10-43-31(37)8-12-40-21-41(29(17-32(40)43)34(46-5)33(40)35(43)45(4)23-37)13-14-42-28-16-27-25-15-24-18-38(2,22-44(3)20-24)26(25)7-11-39(27,19-30(28)42)36(42)47-41/h16,24,28-36H,6-15,17-23H2,1-5H3/t24-,28+,29+,30-,31+,32+,33+,34-,35+,36+,37-,38+,39+,40-,41+,42+,43-/m1/s1 |
| InChI Key | VQVYYLMLZPYPBR-NTYQXRNGSA-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 | 6.10 |
| There are no found synonyms. |
![2D Structure of (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]](https://plantaedb.com/storage/docs/compounds/2023/11/fd7fcfc0-85e9-11ee-8fe0-dfc2f54d0a24.jpg "2D Structure of (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-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 | 99.09% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.33% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.31% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.62% | 95.88% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.07% | 97.53% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.07% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.84% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.78% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.91% | 94.78% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.18% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.03% | 95.58% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.63% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.26% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.05% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.62% | 95.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.31% | 94.01% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
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 | 163067583 |
| LOTUS | LTS0211533 |
| wikiData | Q105291545 |