(2-Formyl-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]trideca-2,6-dien-4-yl) octanoate
| Internal ID | 1a1d373c-a500-411e-9bae-a8595c45ebae |
| 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) octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O6/c1-4-5-6-7-8-9-16(25)28-18-17-14(10-21(18,2)3)11-22-13-23(22,15(17)12-24)20(27)29-19(22)26/h10,12,18,20,27H,4-9,11,13H2,1-3H3 |
| InChI Key | MIYIESSPGYJWFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 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) octanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cbc18560-85e0-11ee-aa77-fd38a8931a87.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) octanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5584 | 55.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7948 | 79.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | - | 0.2466 | 24.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8776 | 87.76% |
| P-glycoprotein inhibitior | + | 0.6173 | 61.73% |
| P-glycoprotein substrate | - | 0.5170 | 51.70% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | + | 0.5863 | 58.63% |
| CYP2C9 inhibition | - | 0.5459 | 54.59% |
| CYP2C19 inhibition | - | 0.7029 | 70.29% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.5721 | 57.21% |
| CYP inhibitory promiscuity | - | 0.6822 | 68.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.5253 | 52.53% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5940 | 59.40% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.4571 | 45.71% |
| Estrogen receptor binding | + | 0.8163 | 81.63% |
| Androgen receptor binding | + | 0.7014 | 70.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.6389 | 63.89% |
| PPAR gamma | + | 0.6353 | 63.53% |
| Honey bee toxicity | - | 0.8258 | 82.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7784 | 77.84% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 96.79% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.55% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.34% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.70% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.58% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.42% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.31% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.13% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.94% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.57% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.88% | 85.30% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.03% | 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!
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| There are no matching plants. |
| PubChem | 163064978 |
| LOTUS | LTS0202395 |
| wikiData | Q104171742 |