(1S,2R,9R,11R)-11-hydroxy-2-methoxy-9,11-dimethyl-10-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one
| Internal ID | d1e50365-7474-4a89-ad3e-cb91856cd890 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (1S,2R,9R,11R)-11-hydroxy-2-methoxy-9,11-dimethyl-10-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-10-14(2)6-5-11-7-13(17)20-16(11,19-4)12(8-14)9-15(10,3)18/h7,12,18H,1,5-6,8-9H2,2-4H3/t12-,14+,15+,16-/m0/s1 |
| InChI Key | SQWYVTVFJMUPOS-XZDPQHSOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,9R,11R)-11-hydroxy-2-methoxy-9,11-dimethyl-10-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c9379b30-85ec-11ee-a1c0-d181f5065442.jpg "2D Structure of (1S,2R,9R,11R)-11-hydroxy-2-methoxy-9,11-dimethyl-10-methylidene-3-oxatricyclo[7.3.1.02,6]tridec-5-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7455 | 74.55% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5863 | 58.63% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8682 | 86.82% |
| P-glycoprotein inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein substrate | - | 0.8027 | 80.27% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.6403 | 64.03% |
| CYP2C9 inhibition | - | 0.7168 | 71.68% |
| CYP2C19 inhibition | - | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | + | 0.6915 | 69.15% |
| CYP2C8 inhibition | - | 0.7042 | 70.42% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8222 | 82.22% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7399 | 73.99% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6004 | 60.04% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | II | 0.4276 | 42.76% |
| Estrogen receptor binding | + | 0.5937 | 59.37% |
| Androgen receptor binding | + | 0.5969 | 59.69% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | - | 0.4755 | 47.55% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5431 | 54.31% |
| Honey bee toxicity | - | 0.7606 | 76.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 96.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.98% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.24% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.43% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.22% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.57% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
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 | 11196707 |
| LOTUS | LTS0034577 |
| wikiData | Q105258728 |