15-(5-Ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
| Internal ID | 3d5f6fe5-90a0-46b9-ba4f-9ddb62f4fe80 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C)C(C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C)C(C)C |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30H,7,10-15,17H2,1-6H3 |
| InChI Key | LVXJNUXICMTKGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-(5-Ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d61f4440-8565-11ee-a4d6-91a43664fd5f.jpg "2D Structure of 15-(5-Ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5459 | 54.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7709 | 77.09% |
| OATP1B3 inhibitior | + | 0.9780 | 97.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6523 | 65.23% |
| P-glycoprotein inhibitior | - | 0.4907 | 49.07% |
| P-glycoprotein substrate | - | 0.5283 | 52.83% |
| CYP3A4 substrate | + | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.7088 | 70.88% |
| CYP2C19 inhibition | - | 0.6910 | 69.10% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.7251 | 72.51% |
| CYP2C8 inhibition | - | 0.6107 | 61.07% |
| CYP inhibitory promiscuity | - | 0.6405 | 64.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.6039 | 60.39% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6847 | 68.47% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5290 | 52.90% |
| skin sensitisation | - | 0.5997 | 59.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8559 | 85.59% |
| Acute Oral Toxicity (c) | III | 0.3873 | 38.73% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.6580 | 65.80% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 98.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.57% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.52% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.33% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.28% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.15% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.85% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.46% | 92.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.39% | 92.86% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.49% | 95.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.06% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.04% | 94.75% |
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 | 162920919 |
| LOTUS | LTS0103115 |
| wikiData | Q105158118 |