[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
| Internal ID | 6ab24b49-8705-44f6-860b-0823a0560c3e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCC(=C)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCC(=C)C(C)C)C |
| InChI | InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1 |
| InChI Key | QEBAXZCXAFWBDK-VJHQJNOJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.50 |
| CHEMBL388766 |
| DTXSID801015969 |
| 10376-42-8 |
![2D Structure of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2b569e30-8552-11ee-a9a4-e16f8a09bbfa.jpg "2D Structure of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate")
| 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 | 98.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.15% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.81% | 91.19% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.50% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.26% | 95.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.18% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.94% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.94% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.15% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.93% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.64% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.48% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.92% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.82% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.52% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.26% | 95.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.76% | 95.58% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.73% | 89.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.59% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.01% | 99.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.54% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.46% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.69% | 98.10% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.57% | 99.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.23% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.04% | 91.03% |
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.
| Goniophlebium mengtzeense |
| Phaseolus vulgaris |
| Zea mays |
| PubChem | 14282742 |
| LOTUS | LTS0230221 |
| wikiData | Q105219103 |