12-Hydroxy-7-(3-hydroxyprop-1-en-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
| Internal ID | 2dc58337-d7c9-4fa3-a97e-c379c4f7d67d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 12-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O5/c1-9(7-18)10-3-4-16(2)12(10)5-11-14(22-16)13-6-17(20,8-21-13)15(11)19/h10,12-13,18,20H,1,3-8H2,2H3 |
| InChI Key | RADDUHIWJIUFSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-7-(3-hydroxyprop-1-en-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/2023/11/33be7ca0-8623-11ee-840d-c5bb65d49024.jpg "2D Structure of 12-Hydroxy-7-(3-hydroxyprop-1-en-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 | + | 0.9608 | 96.08% |
| Caco-2 | + | 0.5472 | 54.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6859 | 68.59% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5052 | 50.52% |
| BSEP inhibitior | - | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein substrate | - | 0.6806 | 68.06% |
| CYP3A4 substrate | + | 0.6394 | 63.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | - | 0.9169 | 91.69% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | - | 0.6339 | 63.39% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4338 | 43.38% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | + | 0.5056 | 50.56% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4507 | 45.07% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8610 | 86.10% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | + | 0.8428 | 84.28% |
| Androgen receptor binding | + | 0.5986 | 59.86% |
| Thyroid receptor binding | + | 0.6403 | 64.03% |
| Glucocorticoid receptor binding | + | 0.8324 | 83.24% |
| Aromatase binding | - | 0.4935 | 49.35% |
| PPAR gamma | - | 0.5285 | 52.85% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9381 | 93.81% |
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 | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.09% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.14% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.84% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.55% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.12% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162902155 |
| LOTUS | LTS0153678 |
| wikiData | Q104196406 |