(2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) butanoate
| Internal ID | 2f152615-da7a-4654-9358-5f564a9f2d99 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (2-formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C2=C(C34CC3(CC2=CC1(C)C)C(=O)OC4O)C=O |
| SMILES (Isomeric) | CCCC(=O)OC1C2=C(C34CC3(CC2=CC1(C)C)C(=O)OC4O)C=O |
| InChI | InChI=1S/C19H22O6/c1-4-5-12(21)24-14-13-10(6-17(14,2)3)7-18-9-19(18,11(13)8-20)16(23)25-15(18)22/h6,8,14,16,23H,4-5,7,9H2,1-3H3 |
| InChI Key | YUHHFGZKLBFAJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/284b3a30-8614-11ee-8a30-c1c8d7f6d7ec.jpg "2D Structure of (2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.5344 | 53.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.8405 | 84.05% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein inhibitior | - | 0.6314 | 63.14% |
| P-glycoprotein substrate | - | 0.5941 | 59.41% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | + | 0.5784 | 57.84% |
| CYP2C9 inhibition | - | 0.5282 | 52.82% |
| CYP2C19 inhibition | - | 0.7064 | 70.64% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.6796 | 67.96% |
| CYP inhibitory promiscuity | - | 0.5634 | 56.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5995 | 59.95% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5251 | 52.51% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6794 | 67.94% |
| Acute Oral Toxicity (c) | III | 0.5139 | 51.39% |
| Estrogen receptor binding | + | 0.7286 | 72.86% |
| Androgen receptor binding | + | 0.6781 | 67.81% |
| Thyroid receptor binding | - | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.6944 | 69.44% |
| Aromatase binding | - | 0.5225 | 52.25% |
| PPAR gamma | + | 0.6461 | 64.61% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 95.34% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.05% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.48% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.22% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.55% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.53% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.00% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163058025 |
| LOTUS | LTS0256734 |
| wikiData | Q104202090 |