(2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) hexanoate
| Internal ID | 504031ea-62e1-45da-9487-94fce5c059ef |
| 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) hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1C2=C(C34CC3(CC2=CC1(C)C)C(=O)OC4O)C=O |
| SMILES (Isomeric) | CCCCCC(=O)OC1C2=C(C34CC3(CC2=CC1(C)C)C(=O)OC4O)C=O |
| InChI | InChI=1S/C21H26O6/c1-4-5-6-7-14(23)26-16-15-12(8-19(16,2)3)9-20-11-21(20,13(15)10-22)18(25)27-17(20)24/h8,10,16,18,25H,4-7,9,11H2,1-3H3 |
| InChI Key | MQPOERGLRKKIDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 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) hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fb2b3110-85da-11ee-8409-955a78ab2d75.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) hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7768 | 77.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | + | 0.8045 | 80.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5346 | 53.46% |
| P-glycoprotein substrate | - | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | + | 0.6155 | 61.55% |
| CYP2C9 inhibition | - | 0.5303 | 53.03% |
| CYP2C19 inhibition | - | 0.7143 | 71.43% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.6198 | 61.98% |
| CYP2C8 inhibition | - | 0.5991 | 59.91% |
| CYP inhibitory promiscuity | - | 0.5919 | 59.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.5388 | 53.88% |
| Skin corrosion | - | 0.8966 | 89.66% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7729 | 77.29% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8003 | 80.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7513 | 75.13% |
| Acute Oral Toxicity (c) | III | 0.5244 | 52.44% |
| Estrogen receptor binding | + | 0.7925 | 79.25% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | - | 0.5620 | 56.20% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.6409 | 64.09% |
| Honey bee toxicity | - | 0.8225 | 82.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6660 | 66.60% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 96.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.15% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.67% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.76% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.52% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.48% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.58% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.87% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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 | 163064975 |
| LOTUS | LTS0162692 |
| wikiData | Q104171974 |