12-Hydroxy-7-(2-methoxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
| Internal ID | d4a83f06-2349-4309-825a-dc280d475d73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 12-hydroxy-7-(2-methoxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one |
| SMILES (Canonical) | CC12CCC(C1CC3=C(O2)C4CC(C3=O)(CO4)O)C(C)(C)OC |
| SMILES (Isomeric) | CC12CCC(C1CC3=C(O2)C4CC(C3=O)(CO4)O)C(C)(C)OC |
| InChI | InChI=1S/C18H26O5/c1-16(2,21-4)11-5-6-17(3)12(11)7-10-14(23-17)13-8-18(20,9-22-13)15(10)19/h11-13,20H,5-9H2,1-4H3 |
| InChI Key | JVUNGKKTZPIEMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O5 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-7-(2-methoxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e441ae0-83bc-11ee-a27c-7bf0cc5edc19.jpg "2D Structure of 12-Hydroxy-7-(2-methoxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9792 | 97.92% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5064 | 50.64% |
| BSEP inhibitior | - | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.8106 | 81.06% |
| P-glycoprotein substrate | - | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8563 | 85.63% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.8530 | 85.30% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.7585 | 75.85% |
| CYP2C8 inhibition | - | 0.6369 | 63.69% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5289 | 52.89% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.5582 | 55.82% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6124 | 61.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6638 | 66.38% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5400 | 54.00% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | III | 0.4197 | 41.97% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.5740 | 57.40% |
| Thyroid receptor binding | + | 0.6079 | 60.79% |
| Glucocorticoid receptor binding | + | 0.8230 | 82.30% |
| Aromatase binding | - | 0.6112 | 61.12% |
| PPAR gamma | - | 0.5408 | 54.08% |
| Honey bee toxicity | - | 0.7612 | 76.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9323 | 93.23% |
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 | 97.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.82% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.45% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.38% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.74% | 96.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.02% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065473 |
| LOTUS | LTS0271317 |
| wikiData | Q104169918 |