Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
| Internal ID | e1583f55-e764-48ea-9e9d-f7d41dbec9d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)CCC3=COC=C3)C(=O)OC |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)CCC3=COC=C3)C(=O)OC |
| InChI | InChI=1S/C26H36O5/c1-7-17(2)23(27)31-21-15-19(24(28)29-6)20(10-9-18-11-14-30-16-18)26(5)13-8-12-25(3,4)22(21)26/h7,11,14-16,20-22H,8-10,12-13H2,1-6H3 |
| InChI Key | HPWOCGSPPVDMNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/329150d0-861c-11ee-9f07-d3cccc1442ae.jpg "2D Structure of Methyl 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6106 | 61.06% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7541 | 75.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3471 | 34.71% |
| OATP1B3 inhibitior | + | 0.8681 | 86.81% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.9272 | 92.72% |
| P-glycoprotein substrate | + | 0.5106 | 51.06% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | + | 0.7328 | 73.28% |
| CYP2C9 inhibition | - | 0.5740 | 57.40% |
| CYP2C19 inhibition | - | 0.5215 | 52.15% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | - | 0.5159 | 51.59% |
| CYP2C8 inhibition | + | 0.7312 | 73.12% |
| CYP inhibitory promiscuity | + | 0.6066 | 60.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9092 | 90.92% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5281 | 52.81% |
| skin sensitisation | - | 0.7644 | 76.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5708 | 57.08% |
| Acute Oral Toxicity (c) | III | 0.6397 | 63.97% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.6286 | 62.86% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.7736 | 77.36% |
| Aromatase binding | + | 0.5451 | 54.51% |
| PPAR gamma | + | 0.7257 | 72.57% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.25% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.07% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.28% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.68% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.66% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.65% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.37% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.22% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75307071 |
| LOTUS | LTS0044935 |
| wikiData | Q105031928 |