[1-(5,6-Dimethylheptan-2-yl)-8a,10a-dimethyl-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
| Internal ID | 232bba3a-7260-4bc5-baa6-6a0aea7889b7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [1-(5,6-dimethylheptan-2-yl)-8a,10a-dimethyl-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h11-12,18-26,29H,7-10,13-17H2,1-6H3 |
| InChI Key | KXWXWGQKFMWWAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1-(5,6-Dimethylheptan-2-yl)-8a,10a-dimethyl-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/04952300-85c9-11ee-95f0-63b8a50a51a9.jpg "2D Structure of [1-(5,6-Dimethylheptan-2-yl)-8a,10a-dimethyl-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5860 | 58.60% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.8150 | 81.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7313 | 73.13% |
| P-glycoprotein inhibitior | - | 0.5762 | 57.62% |
| P-glycoprotein substrate | - | 0.7049 | 70.49% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.7775 | 77.75% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.8465 | 84.65% |
| CYP2C9 inhibition | - | 0.5940 | 59.40% |
| CYP2C19 inhibition | - | 0.6795 | 67.95% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.7543 | 75.43% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.5502 | 55.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6515 | 65.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4134 | 41.34% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5260 | 52.60% |
| skin sensitisation | + | 0.6334 | 63.34% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6339 | 63.39% |
| Acute Oral Toxicity (c) | III | 0.6926 | 69.26% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.6569 | 65.69% |
| Thyroid receptor binding | + | 0.6515 | 65.15% |
| Glucocorticoid receptor binding | + | 0.7671 | 76.71% |
| Aromatase binding | - | 0.5251 | 52.51% |
| PPAR gamma | - | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 97.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.63% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 88.99% | 95.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.45% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.39% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.27% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.10% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.41% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.29% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.73% | 98.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.21% | 92.78% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052803 |
| LOTUS | LTS0040127 |
| wikiData | Q105147577 |