[8a,10a-Dimethyl-1-(6-methylhept-3-en-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
| Internal ID | 56f51448-8965-4e84-877f-4e7b259dd454 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [8a,10a-dimethyl-1-(6-methylhept-3-en-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1C=CC2C1(CCC3C2CCC4C3(CCC4CO)C)C |
| SMILES (Isomeric) | CC(C)CC=CC(C)C1C=CC2C1(CCC3C2CCC4C3(CCC4CO)C)C |
| InChI | InChI=1S/C27H44O/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/h6,8,11-12,18-25,28H,7,9-10,13-17H2,1-5H3 |
| InChI Key | KVLLAXYBNMUFSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [8a,10a-Dimethyl-1-(6-methylhept-3-en-2-yl)-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/a0b37ae0-863c-11ee-85fd-87619a9e9ed1.jpg "2D Structure of [8a,10a-Dimethyl-1-(6-methylhept-3-en-2-yl)-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 | + | 0.5636 | 56.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8104 | 81.04% |
| OATP1B3 inhibitior | + | 0.8150 | 81.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein inhibitior | - | 0.4937 | 49.37% |
| P-glycoprotein substrate | - | 0.7380 | 73.80% |
| CYP3A4 substrate | + | 0.6668 | 66.68% |
| 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 | - | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.5502 | 55.02% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6815 | 68.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7090 | 70.90% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6010 | 60.10% |
| skin sensitisation | + | 0.6334 | 63.34% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8131 | 81.31% |
| Acute Oral Toxicity (c) | III | 0.6926 | 69.26% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.6632 | 66.32% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.7353 | 73.53% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | - | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 96.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.78% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.75% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.93% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.80% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.55% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.89% | 98.35% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.85% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.79% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.18% | 96.38% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.99% | 89.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.43% | 97.79% |
| CHEMBL268 | P43235 | Cathepsin K | 81.35% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052802 |
| LOTUS | LTS0241535 |
| wikiData | Q105146595 |