2,16-Dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
| Internal ID | 95a7ab40-78f4-4361-ae68-66763a27eca1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 2,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C |
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h15,17,19-20,22-25,29H,3,7-14,16H2,1-2,4-6H3 |
| InChI Key | YTSVAFZAKQPEGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,16-Dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/195fb4d0-85e2-11ee-a301-17d3fb19e8d3.jpg "2D Structure of 2,16-Dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6548 | 65.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4129 | 41.29% |
| OATP2B1 inhibitior | - | 0.7195 | 71.95% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6639 | 66.39% |
| P-glycoprotein inhibitior | - | 0.5863 | 58.63% |
| P-glycoprotein substrate | - | 0.5511 | 55.11% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7134 | 71.34% |
| CYP3A4 inhibition | - | 0.8088 | 80.88% |
| CYP2C9 inhibition | - | 0.6994 | 69.94% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.6673 | 66.73% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.7836 | 78.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7536 | 75.36% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5088 | 50.88% |
| skin sensitisation | - | 0.5896 | 58.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | I | 0.3889 | 38.89% |
| Estrogen receptor binding | + | 0.7785 | 77.85% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.6948 | 69.48% |
| Glucocorticoid receptor binding | + | 0.8096 | 80.96% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.43% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.29% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.85% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.66% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 88.97% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.92% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.43% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.29% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.05% | 98.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.94% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.55% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.38% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.27% | 100.00% |
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 | 74338061 |
| LOTUS | LTS0053562 |
| wikiData | Q105361941 |