5-(5-Ethyl-6-methylheptan-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 42734fb7-0d7e-4666-b7e6-decc2277484f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 5-(5-ethyl-6-methylheptan-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C)C(C)C |
| InChI | InChI=1S/C29H48O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h16-17,19-25,30H,7-15,18H2,1-6H3 |
| InChI Key | ATCFNZAMMARYGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-(5-Ethyl-6-methylheptan-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ecc3b620-8140-11ee-bf43-7f31fee5a13d.jpg "2D Structure of 5-(5-Ethyl-6-methylheptan-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.5427 | 54.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4048 | 40.48% |
| OATP2B1 inhibitior | - | 0.5803 | 58.03% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8392 | 83.92% |
| P-glycoprotein inhibitior | - | 0.4684 | 46.84% |
| P-glycoprotein substrate | + | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.7953 | 79.53% |
| CYP2C9 inhibition | - | 0.8806 | 88.06% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.8423 | 84.23% |
| CYP2C8 inhibition | - | 0.6312 | 63.12% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6691 | 66.91% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6012 | 60.12% |
| skin sensitisation | - | 0.7016 | 70.16% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8695 | 86.95% |
| Acute Oral Toxicity (c) | III | 0.3263 | 32.63% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.7705 | 77.05% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.5882 | 58.82% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9514 | 95.14% |
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 | 95.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.24% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.17% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 87.73% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.72% | 93.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.24% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.27% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.48% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
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.
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| There are no matching plants. |
| PubChem | 73837113 |
| LOTUS | LTS0007427 |
| wikiData | Q104918297 |