(1R,3R,4S,8R,10R)-3,4-dimethyl-13-methylidene-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecane
| Internal ID | b67bea47-e98b-474a-81e6-f4abf67d3285 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,3R,4S,8R,10R)-3,4-dimethyl-13-methylidene-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecane |
| SMILES (Canonical) | CC1CCCC2C1(CC34C(=C)COC3(C2)O4)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C[C@@]34C(=C)CO[C@]3(C2)O4)C |
| InChI | InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15-14(17-15,9-13(10,12)3)11(2)8-16-15/h10,12H,2,4-9H2,1,3H3/t10-,12+,13+,14+,15+/m0/s1 |
| InChI Key | WZTPTEHUFLYRGT-URWOTSEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 21.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S,8R,10R)-3,4-dimethyl-13-methylidene-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecane](https://plantaedb.com/storage/docs/compounds/2023/11/1r3r4s8r10r-34-dimethyl-13-methylidene-1114-dioxatetracyclo8310110038tetradecane.jpg "2D Structure of (1R,3R,4S,8R,10R)-3,4-dimethyl-13-methylidene-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.8402 | 84.02% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5048 | 50.48% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.7927 | 79.27% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7918 | 79.18% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.7960 | 79.60% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | + | 0.5727 | 57.27% |
| CYP2C8 inhibition | - | 0.8084 | 80.84% |
| CYP inhibitory promiscuity | - | 0.7327 | 73.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6176 | 61.76% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | + | 0.6656 | 66.56% |
| Skin irritation | - | 0.6973 | 69.73% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.6645 | 66.45% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5212 | 52.12% |
| Acute Oral Toxicity (c) | III | 0.5519 | 55.19% |
| Estrogen receptor binding | - | 0.4846 | 48.46% |
| Androgen receptor binding | + | 0.5694 | 56.94% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.7114 | 71.14% |
| PPAR gamma | - | 0.5961 | 59.61% |
| Honey bee toxicity | - | 0.8600 | 86.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.39% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.11% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.37% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.96% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.17% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.85% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.25% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.48% | 95.50% |
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 | 163106518 |
| LOTUS | LTS0154094 |
| wikiData | Q105323489 |