4-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
| Internal ID | 18b83433-eba1-4ca7-a4ee-0ddae1559d0a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 4-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O7/c1-14-8-9-17-22(2,3)10-7-11-23(17,4)16(14)13-30-19(21(27)29-6)15(12-18(24)25)20(26)28-5/h15-17,19H,1,7-13H2,2-6H3,(H,24,25) |
| InChI Key | OCKYURAITHEIMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/26279fa0-8304-11ee-83f5-81994fa2aa7e.jpg "2D Structure of 4-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5143 | 51.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6966 | 69.66% |
| P-glycoprotein inhibitior | - | 0.4440 | 44.40% |
| P-glycoprotein substrate | - | 0.7840 | 78.40% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.7418 | 74.18% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8249 | 82.49% |
| CYP2C8 inhibition | + | 0.4461 | 44.61% |
| CYP inhibitory promiscuity | - | 0.8989 | 89.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8001 | 80.01% |
| Skin irritation | - | 0.6097 | 60.97% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.6919 | 69.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5414 | 54.14% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6440 | 64.40% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7170 | 71.70% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7334 | 73.34% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.7283 | 72.83% |
| Thyroid receptor binding | + | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | + | 0.8731 | 87.31% |
| Aromatase binding | + | 0.7284 | 72.84% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.79% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.02% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.74% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.93% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.84% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.51% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.92% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
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 | 13993280 |
| LOTUS | LTS0091441 |
| wikiData | Q104401766 |