2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-3-methoxycarbonylpentanedioic acid
| Internal ID | c6e98819-5c9e-46df-8531-f6f48422f365 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-3-methoxycarbonylpentanedioic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2COC(C(CC(=O)O)C(=O)OC)C(=O)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2COC(C(CC(=O)O)C(=O)OC)C(=O)O)C)C |
| InChI | InChI=1S/C22H34O7/c1-13-7-8-16-21(2,3)9-6-10-22(16,4)15(13)12-29-18(19(25)26)14(11-17(23)24)20(27)28-5/h14-16,18H,1,6-12H2,2-5H3,(H,23,24)(H,25,26) |
| InChI Key | IYZRYEITHZQKJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-3-methoxycarbonylpentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a233eed0-85cb-11ee-831e-75ca17863c69.jpg "2D Structure of 2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-3-methoxycarbonylpentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | - | 0.5631 | 56.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8350 | 83.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8369 | 83.69% |
| OATP1B3 inhibitior | + | 0.8719 | 87.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6843 | 68.43% |
| BSEP inhibitior | - | 0.4586 | 45.86% |
| P-glycoprotein inhibitior | - | 0.5995 | 59.95% |
| P-glycoprotein substrate | - | 0.7380 | 73.80% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | - | 0.7609 | 76.09% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | - | 0.5573 | 55.73% |
| CYP inhibitory promiscuity | - | 0.8403 | 84.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8262 | 82.62% |
| Skin irritation | - | 0.5946 | 59.46% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5876 | 58.76% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.7177 | 71.77% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7725 | 77.25% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7359 | 73.59% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.7791 | 77.91% |
| Androgen receptor binding | + | 0.7111 | 71.11% |
| Thyroid receptor binding | + | 0.7102 | 71.02% |
| Glucocorticoid receptor binding | + | 0.8716 | 87.16% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.6479 | 64.79% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.61% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 89.78% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.32% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.21% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.11% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.86% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.69% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.67% | 99.17% |
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 | 85350855 |
| LOTUS | LTS0091261 |
| wikiData | Q105123079 |