2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid
| Internal ID | 33765890-c0d7-4f9a-b475-620f9896a54e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 2-(1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18) |
| InChI Key | XSULRTJPELTEQJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9302 | 93.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7889 | 78.89% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.9640 | 96.40% |
| CYP3A4 substrate | - | 0.5269 | 52.69% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.9766 | 97.66% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.9571 | 95.71% |
| CYP2C8 inhibition | - | 0.8990 | 89.90% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7257 | 72.57% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.7831 | 78.31% |
| Skin irritation | + | 0.6097 | 60.97% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6164 | 61.64% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5805 | 58.05% |
| skin sensitisation | - | 0.6995 | 69.95% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7374 | 73.74% |
| Acute Oral Toxicity (c) | III | 0.8682 | 86.82% |
| Estrogen receptor binding | - | 0.4818 | 48.18% |
| Androgen receptor binding | - | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | - | 0.7030 | 70.30% |
| Aromatase binding | - | 0.7069 | 70.69% |
| PPAR gamma | - | 0.7185 | 71.85% |
| Honey bee toxicity | - | 0.9719 | 97.19% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 93.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.44% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.46% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
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 | 163192504 |
| LOTUS | LTS0226807 |
| wikiData | Q104402017 |