(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
| Internal ID | 086f8aed-7618-4615-8845-33c423f2425a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC(C1(C)CCO)C2CC=C3CC(CCC3(C2=O)C)O |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O |
| InChI | InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18-20,22-25,29-30H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1 |
| InChI Key | IWHGIUPHPWHJHD-XEBFZVLZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O3 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5a09d100-876e-11ee-bd98-d3ea21ecba66.jpg "2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5646 | 56.46% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 0.5861 | 58.61% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5102 | 51.02% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5972 | 59.72% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8142 | 81.42% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.9385 | 93.85% |
| CYP2C8 inhibition | - | 0.6871 | 68.71% |
| CYP inhibitory promiscuity | - | 0.7655 | 76.55% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.6293 | 62.93% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5255 | 52.55% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5060 | 50.60% |
| skin sensitisation | - | 0.7540 | 75.40% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5557 | 55.57% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.7772 | 77.72% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | - | 0.5293 | 52.93% |
| PPAR gamma | - | 0.5350 | 53.50% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 95.77% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.03% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.81% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.26% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.15% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.66% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.61% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.51% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.70% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.15% | 94.75% |
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 | 23255014 |
| LOTUS | LTS0040262 |
| wikiData | Q105121638 |