(1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2S)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | 20131e2f-926d-4505-82d5-8fbdb131baf2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-alpha-hydroxysteroids |
| IUPAC Name | (1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2S)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@@H]1C[C@]2(CC[C@]34C[C@]35CC[C@H](C([C@H]5CC[C@H]4[C@]2(C1)C)(C)C)O)C |
| InChI | InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-17-27(6)15-16-30-19-29(30)14-13-25(31)26(4,5)23(29)11-12-24(30)28(27,7)18-22/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,27+,28+,29-,30+/m0/s1 |
| InChI Key | KZQNGHPXFBVQJU-BSNLOYFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2S)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2fc34490-83b4-11ee-ba0d-1fba5505c7f6.jpg "2D Structure of (1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2S)-6-methylhept-5-en-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 | 96.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.95% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.51% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.47% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.91% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.79% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.19% | 99.35% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.87% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.19% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.88% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.80% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.65% | 96.61% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.56% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.33% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.25% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.14% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.83% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.49% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 93.00% |
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.
| Casearia ilicifolia |
| Digitalis lanata |
| PubChem | 162885256 |
| LOTUS | LTS0060507 |
| wikiData | Q105148398 |