2-(8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl)propanoic acid
| Internal ID | 86d0ed7b-a39c-49de-8a54-a492c7efd2ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-(8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19) |
| InChI Key | KPMUWCKKPUHCGG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6897 | 68.97% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7541 | 75.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein inhibitior | - | 0.9627 | 96.27% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.7738 | 77.38% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.9197 | 91.97% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.7055 | 70.55% |
| CYP2C8 inhibition | - | 0.9633 | 96.33% |
| CYP inhibitory promiscuity | - | 0.8517 | 85.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | + | 0.6091 | 60.91% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6867 | 68.67% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | - | 0.6602 | 66.02% |
| Androgen receptor binding | + | 0.6166 | 61.66% |
| Thyroid receptor binding | - | 0.7322 | 73.22% |
| Glucocorticoid receptor binding | - | 0.7323 | 73.23% |
| Aromatase binding | - | 0.6963 | 69.63% |
| PPAR gamma | - | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.66% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.16% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.74% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.28% | 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 | 163024583 |
| LOTUS | LTS0190520 |
| wikiData | Q104170495 |