[3a,5a-Dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
| Internal ID | 24e032fb-f233-4a38-b2d9-a52a00e4307e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC4CO)C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC4CO)C)C |
| InChI | InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h18-25,28H,6-17H2,1-5H3 |
| InChI Key | UOGQJHFDUOSKRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O |
| Molecular Weight | 388.70 g/mol |
| Exact Mass | 388.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3a,5a-Dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/0dbfba30-8628-11ee-9e42-db8d76016cca.jpg "2D Structure of [3a,5a-Dimethyl-6-(6-methylheptan-2-yl)-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5205 | 52.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 0.5861 | 58.61% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.8363 | 83.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6036 | 60.36% |
| P-glycoprotein inhibitior | - | 0.6103 | 61.03% |
| P-glycoprotein substrate | - | 0.5636 | 56.36% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7141 | 71.41% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.5418 | 54.18% |
| CYP2C19 inhibition | - | 0.7309 | 73.09% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | - | 0.8638 | 86.38% |
| CYP inhibitory promiscuity | - | 0.6827 | 68.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9392 | 93.92% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6322 | 63.22% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6630 | 66.30% |
| skin sensitisation | + | 0.5895 | 58.95% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7800 | 78.00% |
| Acute Oral Toxicity (c) | III | 0.6844 | 68.44% |
| Estrogen receptor binding | + | 0.7691 | 76.91% |
| Androgen receptor binding | + | 0.6889 | 68.89% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.7677 | 76.77% |
| Aromatase binding | - | 0.4827 | 48.27% |
| PPAR gamma | - | 0.5766 | 57.66% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 96.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.55% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.69% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.92% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.38% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.45% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.35% | 97.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.31% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.31% | 95.89% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.21% | 89.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.17% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.99% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.31% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.39% | 82.69% |
| CHEMBL268 | P43235 | Cathepsin K | 86.29% | 96.85% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.07% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.99% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.79% | 98.35% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.25% | 95.58% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.63% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.36% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.88% | 97.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.89% | 85.31% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.72% | 95.88% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.54% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.75% | 95.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.74% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.38% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.19% | 93.56% |
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 | 72745084 |
| LOTUS | LTS0024830 |
| wikiData | Q105276344 |