(1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
| Internal ID | ed15fbcc-16fc-44f1-a501-8c058533b537 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| SMILES (Canonical) | CC12CCC(C3(C1C(C4C5(C3=CC(=O)OC5)O4)OC2=O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]([C@]3(C1[C@@H]([C@@H]4[C@]5(C3=CC(=O)OC5)O4)OC2=O)C)O |
| InChI | InChI=1S/C16H18O6/c1-14-4-3-8(17)15(2)7-5-9(18)20-6-16(7)12(22-16)10(11(14)15)21-13(14)19/h5,8,10-12,17H,3-4,6H2,1-2H3/t8-,10+,11?,12-,14+,15+,16+/m1/s1 |
| InChI Key | NQJYNKRAHIYEGW-QUGVONPISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEBI:207821 |
| (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
![2D Structure of (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ca53020-85e0-11ee-b162-e3554cb7ed75.jpg "2D Structure of (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5189 | 51.89% |
| Blood Brain Barrier | + | 0.6589 | 65.89% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6905 | 69.05% |
| BSEP inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein inhibitior | - | 0.7524 | 75.24% |
| P-glycoprotein substrate | - | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.8203 | 82.03% |
| CYP2C8 inhibition | - | 0.8344 | 83.44% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | - | 0.5507 | 55.07% |
| Skin corrosion | - | 0.8596 | 85.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8534 | 85.34% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | III | 0.3754 | 37.54% |
| Estrogen receptor binding | + | 0.8640 | 86.40% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | - | 0.5849 | 58.49% |
| PPAR gamma | + | 0.7249 | 72.49% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9110 | 91.10% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.44% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.89% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.39% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.30% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.29% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.25% | 96.43% |
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 | 44613661 |
| LOTUS | LTS0056307 |
| wikiData | Q105183911 |