3,5-Dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
| Internal ID | 348cb039-50cf-4bfc-9a10-80ec136f1137 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O |
| InChI | InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27) |
| InChI Key | BOZILQFLQYBIIY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H36O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| DTXSID40875476 |
| CHEBI:182376 |
| 3,5-dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid |
| InChI=1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27 |
![2D Structure of 3,5-Dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6951ff80-842c-11ee-92b8-6395d166d016.jpg "2D Structure of 3,5-Dihydroxy-7-[2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.5885 | 58.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein substrate | + | 0.7652 | 76.52% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | + | 0.6571 | 65.71% |
| CYP2C9 inhibition | - | 0.8909 | 89.09% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | - | 0.8952 | 89.52% |
| CYP2C8 inhibition | - | 0.9182 | 91.82% |
| CYP inhibitory promiscuity | - | 0.7992 | 79.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.5217 | 52.17% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7267 | 72.67% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9458 | 94.58% |
| Acute Oral Toxicity (c) | III | 0.3559 | 35.59% |
| Estrogen receptor binding | + | 0.7690 | 76.90% |
| Androgen receptor binding | + | 0.8529 | 85.29% |
| Thyroid receptor binding | - | 0.5277 | 52.77% |
| Glucocorticoid receptor binding | + | 0.8008 | 80.08% |
| Aromatase binding | - | 0.7280 | 72.80% |
| PPAR gamma | - | 0.8077 | 80.77% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7550 | 75.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.81% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.76% | 94.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.93% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.16% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.13% | 94.97% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.49% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.30% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.00% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.86% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.75% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4468721 |
| LOTUS | LTS0064540 |
| wikiData | Q103816905 |