(1S,3R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
| Internal ID | ac074e7a-e41d-4ac7-945b-7426574997c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C32H52O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-25H,1,10-20H2,2-9H3/t22-,23-,24?,25?,29-,30+,31-,32+/m1/s1 |
| InChI Key | SLFMBUBDOYEWDU-XIDJHNHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of (1S,3R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/f749df80-80b0-11ee-b474-1d1ad9e744b8.jpg "2D Structure of (1S,3R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one")
| 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 | 98.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.63% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.00% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.48% | 93.00% |
| CHEMBL240 | Q12809 | HERG | 87.58% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.47% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.10% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.28% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.08% | 97.05% |
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.
| Scaphyglottis livida |
| Zanthoxylum schinifolium |
| PubChem | 162904134 |
| LOTUS | LTS0186350 |
| wikiData | Q105151741 |