10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecane-4,11-diol
| Internal ID | 4e5df2b0-f8c6-4706-9dbb-2641638755cc |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecane-4,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O5/c1-8(2)5-6-15-10(18)11-16(20-11)7-9(17)14(3,4)19-13(16)12(15)21-15/h9-13,17-18H,1,7H2,2-4H3 |
| InChI Key | UCUFIMOWPPZTQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O5 |
| Molecular Weight | 292.33 g/mol |
| Exact Mass | 292.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 74.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecane-4,11-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1010-dimethyl-5-3-methylbut-3-en-1-ynyl-269-trioxatetracyclo640013057dodecane-411-diol.jpg "2D Structure of 10,10-Dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecane-4,11-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.5951 | 59.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4264 | 42.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein inhibitior | - | 0.8767 | 87.67% |
| P-glycoprotein substrate | - | 0.7024 | 70.24% |
| CYP3A4 substrate | + | 0.5821 | 58.21% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.7695 | 76.95% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8637 | 86.37% |
| CYP2C19 inhibition | - | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | - | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | - | 0.7737 | 77.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5736 | 57.36% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7326 | 73.26% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6782 | 67.82% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7163 | 71.63% |
| Acute Oral Toxicity (c) | III | 0.4298 | 42.98% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.8045 | 80.45% |
| Glucocorticoid receptor binding | + | 0.8192 | 81.92% |
| Aromatase binding | + | 0.7140 | 71.40% |
| PPAR gamma | + | 0.7635 | 76.35% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.22% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163052964 |
| LOTUS | LTS0130309 |
| wikiData | Q104198062 |