(1S,3R,8S,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]octadecan-6-one
| Internal ID | 72ac8164-ea90-4421-bbef-27e21d6ca6f1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,8S,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]octadecan-6-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=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)CCC(=O)C5(C)C)C)C |
| InChI | InChI=1S/C30H46O2/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/h16,20,22-24H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | LQGIBUSCGSTCBO-IETLNIHXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,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]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/d5123340-86c3-11ee-a13a-f53ad900fce4.jpg "2D Structure of (1S,3R,8S,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]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.04% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.41% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.35% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.12% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.10% | 82.69% |
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.
| Gardenia storckii |
| PubChem | 129685945 |
| LOTUS | LTS0080285 |
| wikiData | Q105155513 |