(1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | ba02687c-9d10-4e38-85ee-e4b6ca1a0335 |
| 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-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CC2(CCC34CC35CCC(C(C5CCC4C2(C1)C)(C)C)O)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)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/C31H52O/c1-20(2)21(3)9-10-22(4)23-17-28(7)15-16-31-19-30(31)14-13-26(32)27(5,6)24(30)11-12-25(31)29(28,8)18-23/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,28-,29-,30+,31-/m1/s1 |
| InChI Key | KHFAAQBEUXOQJX-LDOBRJPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1624b320-85e7-11ee-82c2-d7f53a4080b6.jpg "2D Structure of (1R,3S,6R,8S,11S,12R,14R,16R)-7,7,12,16-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-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 | 98.82% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 97.49% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.70% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.05% | 96.77% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.59% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.83% | 99.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.80% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.39% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.55% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.17% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.54% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.35% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.18% | 91.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.39% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.65% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.43% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 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.
| Digitalis lanata |
| PubChem | 162997111 |
| LOTUS | LTS0138537 |
| wikiData | Q105141107 |