3-methyl-6-(4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one
| Internal ID | d8c49c28-7bd9-4081-a209-57d6afebf1e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-methyl-6-(4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one |
| SMILES (Canonical) | CC(CCC(C)C(=O)C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC(C)C(=O)C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C |
| InChI | InChI=1S/C30H52O/c1-20(22(3)31)10-11-21(2)23-14-18-30(8)25-12-13-26-27(4,5)16-9-17-28(26,6)24(25)15-19-29(23,30)7/h20-21,23-26H,9-19H2,1-8H3 |
| InChI Key | ABKXMOHJGSXLHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of 3-methyl-6-(4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab2376e0-8577-11ee-b95e-4d20530d450e.jpg "2D Structure of 3-methyl-6-(4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-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 | 98.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.68% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.42% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.00% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.56% | 95.17% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.82% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 85.86% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.91% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.37% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.96% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.92% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.65% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.48% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.59% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.30% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85172128 |
| LOTUS | LTS0091305 |
| wikiData | Q103815971 |