2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
| Internal ID | 28203f3f-46df-4e3a-841e-87b113511cd1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 |
| InChI Key | HVYWMOMLDIMFJA-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C27H46O |
| Molecular Weight | 386.70 g/mol |
| Exact Mass | 386.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Cholesterol-25,26,27-13C3 |
| Cholesterol-3-18O |
| Cholesterol-4-13C |
| 2226426-17-9 |
| CHOLESTEROL-3-13C |
| 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
| 335080-97-2 |
| 9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol |
| Cholest-5-en-3-ol # |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/215-dimethyl-14-6-methylheptan-2-yltetracyclo87002701115heptadec-7-en-5-ol.jpg "2D Structure of 2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5800 | 58.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 0.5958 | 59.58% |
| OATP1B1 inhibitior | + | 0.9678 | 96.78% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8195 | 81.95% |
| P-glycoprotein inhibitior | - | 0.5558 | 55.58% |
| P-glycoprotein substrate | + | 0.9207 | 92.07% |
| CYP3A4 substrate | + | 0.7348 | 73.48% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9355 | 93.55% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6227 | 62.27% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8718 | 87.18% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8654 | 86.54% |
| Androgen receptor binding | + | 0.7928 | 79.28% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | - | 0.5412 | 54.12% |
| PPAR gamma | - | 0.4899 | 48.99% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4523510 | Q9Y6A2 | Cholesterol 24-hydroxylase |
670 nM |
Kd |
via Super-PRED
|
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma |
20 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.08% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.29% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.40% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.25% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.51% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.35% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.63% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.42% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.67% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.48% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 304 |
| LOTUS | LTS0005854 |
| wikiData | Q104991981 |