2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol
| Internal ID | 7621babb-be60-4348-b7b8-c4f62dab6eb5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=C)C=CC6=CC(=C(C=C6)O)OC)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5C3(C4)CC[C@@H](C5(C)C)OC(=C)/C=C/C6=CC(=C(C=C6)O)OC)C)C |
| InChI | InChI=1S/C41H60O3/c1-27(2)11-10-12-28(3)31-19-21-39(8)35-18-17-34-37(5,6)36(20-22-40(34)26-41(35,40)24-23-38(31,39)7)44-29(4)13-14-30-15-16-32(42)33(25-30)43-9/h11,13-16,25,28,31,34-36,42H,4,10,12,17-24,26H2,1-3,5-9H3/b14-13+/t28-,31-,34+,35+,36+,38-,39+,40?,41?/m1/s1 |
| InChI Key | NVJPRQASQAPOJJ-WSAVZUCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H60O3 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 13.00 |
| There are no found synonyms. |
![2D Structure of 2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/e2add8e0-85de-11ee-ad7c-f74eaead9031.jpg "2D Structure of 2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.45% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.27% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.00% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.93% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.64% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.62% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.88% | 89.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.69% | 99.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.77% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.67% | 93.99% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.64% | 94.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.81% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.61% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.63% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.22% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.62% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
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.
| Oryza sativa |
| PubChem | 6476059 |
| LOTUS | LTS0161434 |
| wikiData | Q105186266 |