(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
| Internal ID | d738b2be-9703-4fae-9299-87341f8827b6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C=CC(=O)C5(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C=CC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C30H44O2/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(32)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h11,13,16,20,22-24H,8-10,12,14-15,17-18H2,1-7H3/t20-,22-,23+,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | AZZAVZSMRIUOIL-GBZKQWGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/03eeed60-876d-11ee-90ac-7b63f958ea18.jpg "2D Structure of (1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.37% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.37% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.33% | 89.34% |
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.
| Kleinhovia hospita |
| PubChem | 44178849 |
| LOTUS | LTS0153241 |
| wikiData | Q104922025 |