[15-(5,6-Dimethylhept-4-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
| Internal ID | 2e3969a7-8331-46ef-a6b9-ab399fd92731 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [15-(5,6-dimethylhept-4-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3 |
| InChI Key | BBSRNANRWHSVJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O2 |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.60 |
| Atomic LogP (AlogP) | 8.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [15-(5,6-Dimethylhept-4-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/272cea00-855a-11ee-95ac-41718af83f37.jpg "2D Structure of [15-(5,6-Dimethylhept-4-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6342 | 63.42% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | - | 0.3112 | 31.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.6262 | 62.62% |
| P-glycoprotein substrate | - | 0.7067 | 70.67% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.8696 | 86.96% |
| CYP2C9 inhibition | - | 0.8171 | 81.71% |
| CYP2C19 inhibition | + | 0.6064 | 60.64% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8558 | 85.58% |
| CYP2C8 inhibition | - | 0.5702 | 57.02% |
| CYP inhibitory promiscuity | - | 0.6464 | 64.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5402 | 54.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.6728 | 67.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3956 | 39.56% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | + | 0.6024 | 60.24% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6898 | 68.98% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | + | 0.8437 | 84.37% |
| Androgen receptor binding | + | 0.7455 | 74.55% |
| Thyroid receptor binding | + | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | + | 0.7406 | 74.06% |
| Aromatase binding | + | 0.7558 | 75.58% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.6693 | 66.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 97.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.18% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.99% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.64% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.40% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.26% | 96.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.88% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.04% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.03% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.53% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.19% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.86% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.24% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
| PubChem | 162925592 |
| LOTUS | LTS0235740 |
| wikiData | Q104923024 |