7-[2-(3-Butan-2-yl-2-methyloxiran-2-yl)-2-hydroxy-6-methoxycarbonyl-1a-methyl-3,3a,4,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid
| Internal ID | 54e795a1-ee0c-4b8b-9a06-00741910d583 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-[2-(3-butan-2-yl-2-methyloxiran-2-yl)-2-hydroxy-6-methoxycarbonyl-1a-methyl-3,3a,4,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | CCC(C)C1C(O1)(C)C2(C(C3CC=C(CC3C4C2(O4)C)C(=O)OC)C=CC=CC=CC(=O)O)O |
| SMILES (Isomeric) | CCC(C)C1C(O1)(C)C2(C(C3CC=C(CC3C4C2(O4)C)C(=O)OC)C=CC=CC=CC(=O)O)O |
| InChI | InChI=1S/C27H36O7/c1-6-16(2)22-25(3,33-22)27(31)20(11-9-7-8-10-12-21(28)29)18-14-13-17(24(30)32-5)15-19(18)23-26(27,4)34-23/h7-13,16,18-20,22-23,31H,6,14-15H2,1-5H3,(H,28,29) |
| InChI Key | HYLJASUMHZDPSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-[2-(3-Butan-2-yl-2-methyloxiran-2-yl)-2-hydroxy-6-methoxycarbonyl-1a-methyl-3,3a,4,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2402bd70-8613-11ee-becf-0b8e2301be43.jpg "2D Structure of 7-[2-(3-Butan-2-yl-2-methyloxiran-2-yl)-2-hydroxy-6-methoxycarbonyl-1a-methyl-3,3a,4,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-3-yl]hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | - | 0.7377 | 73.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8872 | 88.72% |
| P-glycoprotein inhibitior | + | 0.6111 | 61.11% |
| P-glycoprotein substrate | + | 0.5449 | 54.49% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9054 | 90.54% |
| CYP3A4 inhibition | - | 0.6020 | 60.20% |
| CYP2C9 inhibition | - | 0.7424 | 74.24% |
| CYP2C19 inhibition | - | 0.7549 | 75.49% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8662 | 86.62% |
| CYP2C8 inhibition | + | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.5998 | 59.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9686 | 96.86% |
| Carcinogenicity (trinary) | Danger | 0.4709 | 47.09% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.6777 | 67.77% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4291 | 42.91% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7503 | 75.03% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.4163 | 41.63% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | + | 0.6980 | 69.80% |
| Glucocorticoid receptor binding | + | 0.7261 | 72.61% |
| Aromatase binding | + | 0.5952 | 59.52% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.90% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.16% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.16% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.78% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.50% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.99% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.65% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.43% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.23% | 94.73% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.29% | 97.50% |
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 | 73058731 |
| LOTUS | LTS0169159 |
| wikiData | Q104168520 |