(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | 1be60fc6-f2ae-443d-b815-ebb93db6d75e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| InChI | InChI=1S/C31H54O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20-26,32H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 |
| InChI Key | ZJFQVIALUCQMSK-HWTFXIFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O |
| Molecular Weight | 442.80 g/mol |
| Exact Mass | 442.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.50 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8d2d4f00-85a8-11ee-8d2b-cd6064eddf2e.jpg "2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[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 | 96.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.32% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.50% | 97.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.45% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.16% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.57% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.47% | 93.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.21% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.06% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.97% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 81.88% | 89.76% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.25% | 97.64% |
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.
| Diplopterygium glaucum |
| Euphorbia myrsinites |
| PubChem | 101919786 |
| LOTUS | LTS0075991 |
| wikiData | Q104402158 |