(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
| Internal ID | e4627250-be8a-47a5-a90f-3418c0ef57f4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-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)C=CC(C)C1CCC(C1(C)CCO)C2CC=C3CC(CCC3(C2=O)C)O |
| SMILES (Isomeric) | C[C@H](C=C[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/C28H46O3/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/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1 |
| InChI Key | MQCRZQOWPNHCIA-XEBFZVLZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-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/2023/11/02ab1bf0-860c-11ee-95d9-238574566187.jpg "2D Structure of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-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 | + | 0.5232 | 52.32% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7967 | 79.67% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5102 | 51.02% |
| BSEP inhibitior | + | 0.7677 | 76.77% |
| P-glycoprotein inhibitior | + | 0.5797 | 57.97% |
| P-glycoprotein substrate | - | 0.5079 | 50.79% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| 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 | - | 0.5749 | 57.49% |
| 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 | - | 0.9733 | 97.33% |
| Skin irritation | - | 0.6293 | 62.93% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.6944 | 69.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5527 | 55.27% |
| skin sensitisation | - | 0.7540 | 75.40% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5068 | 50.68% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8397 | 83.97% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | - | 0.5786 | 57.86% |
| PPAR gamma | - | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.7209 | 72.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.77% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.75% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.49% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.92% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.61% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.30% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.31% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
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 | 163045361 |
| LOTUS | LTS0079451 |
| wikiData | Q105169895 |