(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | b68729f5-aad7-4398-8e8a-6417f319f127 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(CC1CC(OC(O1)(C)C)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](C[C@H]1CC(OC(O1)(C)C)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C |
| InChI | InChI=1S/C33H56O3/c1-21(18-22-19-27(2,3)36-29(6,7)35-22)23-12-14-31(9)25-11-10-24-28(4,5)26(34)13-15-32(24)20-33(25,32)17-16-30(23,31)8/h21-26,34H,10-20H2,1-9H3/t21-,22+,23-,24+,25+,26+,30-,31+,32-,33+/m1/s1 |
| InChI Key | WTRSQTULIYABSI-PAOJVEEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O3 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/259b5b80-870e-11ee-9909-6158466668c9.jpg "2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.45% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.28% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.70% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.28% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.97% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.47% | 95.58% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.76% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.07% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.63% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.55% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.31% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.28% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.98% | 91.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.61% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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.
| Euphorbia esula |
| PubChem | 163037712 |
| LOTUS | LTS0230535 |
| wikiData | Q105312753 |