2,15-Dimethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
| Internal ID | b3587b96-7dee-4bc0-8721-032c171bbcbd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 2,15-dimethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3 |
| InChI Key | HJWIFUYWCCWKOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,15-Dimethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5ccf71e0-8573-11ee-9b90-35f67af9febb.jpg "2D Structure of 2,15-Dimethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 0.5803 | 58.03% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5936 | 59.36% |
| P-glycoprotein inhibitior | - | 0.6900 | 69.00% |
| P-glycoprotein substrate | + | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.7650 | 76.50% |
| CYP3A4 inhibition | - | 0.8111 | 81.11% |
| CYP2C9 inhibition | - | 0.6643 | 66.43% |
| CYP2C19 inhibition | - | 0.6780 | 67.80% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.7666 | 76.66% |
| CYP2C8 inhibition | - | 0.6437 | 64.37% |
| CYP inhibitory promiscuity | - | 0.8416 | 84.16% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.5501 | 55.01% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3877 | 38.77% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5850 | 58.50% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | I | 0.3331 | 33.31% |
| Estrogen receptor binding | + | 0.7061 | 70.61% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.7153 | 71.53% |
| Aromatase binding | + | 0.6019 | 60.19% |
| PPAR gamma | + | 0.5213 | 52.13% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.14% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.53% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.83% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.81% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.53% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.68% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.90% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.12% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.16% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.11% | 93.31% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.27% | 92.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14312201 |
| LOTUS | LTS0146373 |
| wikiData | Q105029489 |