(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
| Internal ID | c771aff6-d6c6-4a9e-8dae-a89becc37a6a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylheptan-2-yl]-12,16-dimethylpentacyclo[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)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)O)C)C |
| InChI | InChI=1S/C29H50O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | OLYMLXYZIJLUMG-SSIFYAQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylheptan-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9acadf00-8523-11ee-90d9-2508b3a588b6.jpg "2D Structure of (1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylheptan-2-yl]-12,16-dimethylpentacyclo[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.86% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.48% | 97.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.39% | 96.61% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.44% | 95.17% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.14% | 95.88% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.55% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.98% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.64% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.15% | 93.00% |
| CHEMBL240 | Q12809 | HERG | 83.93% | 89.76% |
| CHEMBL268 | P43235 | Cathepsin K | 83.67% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.97% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.76% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.36% | 98.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.15% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.67% | 96.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.59% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.36% | 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.
| Costus tonkinensis |
| Zea mays |
| PubChem | 101826502 |
| LOTUS | LTS0146791 |
| wikiData | Q104375107 |