1a-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
| Internal ID | 06ef1def-6146-4ca5-afd0-89888bc485ca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC34C(C=C5CCC(=O)C=C5C3O4)O)C)(C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCCC2(C1CC34C(C=C5CCC(=O)C=C5C3O4)O)C)(C)C |
| InChI | InChI=1S/C25H34O3/c1-15-6-9-20-23(2,3)10-5-11-24(20,4)19(15)14-25-21(27)12-16-7-8-17(26)13-18(16)22(25)28-25/h6,12-13,19-22,27H,5,7-11,14H2,1-4H3 |
| InChI Key | SDLRNDWZNXRCGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1a-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a7cae60-86c5-11ee-ba93-63fcb99f04d4.jpg "2D Structure of 1a-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.5845 | 58.45% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8078 | 80.78% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6112 | 61.12% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8063 | 80.63% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | - | 0.5948 | 59.48% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | - | 0.5805 | 58.05% |
| CYP inhibitory promiscuity | - | 0.8285 | 82.85% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.5577 | 55.77% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7738 | 77.38% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6137 | 61.37% |
| skin sensitisation | - | 0.6648 | 66.48% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7830 | 78.30% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.7395 | 73.95% |
| Androgen receptor binding | + | 0.6580 | 65.80% |
| Thyroid receptor binding | + | 0.6734 | 67.34% |
| Glucocorticoid receptor binding | + | 0.8292 | 82.92% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8356 | 83.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.57% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.46% | 96.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.55% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.36% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.45% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
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 | 163032441 |
| LOTUS | LTS0273521 |
| wikiData | Q104197193 |