5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-ol
| Internal ID | a93a3eb1-93c0-4e3d-8821-8ba8e16f2911 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-14(2)6-3-7-15-10(14)5-4-9-8-17-12(11(9)15)18-13(15)16/h4,10-13,16H,3,5-8H2,1-2H3 |
| InChI Key | LPSWGKHKBFIVLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/55-dimethyl-1113-dioxatetracyclo75101601215pentadec-8-en-14-ol.jpg "2D Structure of 5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8675 | 86.75% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | - | 0.9007 | 90.07% |
| P-glycoprotein substrate | - | 0.8400 | 84.00% |
| CYP3A4 substrate | + | 0.5740 | 57.40% |
| CYP2C9 substrate | - | 0.6134 | 61.34% |
| CYP2D6 substrate | - | 0.8003 | 80.03% |
| CYP3A4 inhibition | - | 0.8760 | 87.60% |
| CYP2C9 inhibition | - | 0.6144 | 61.44% |
| CYP2C19 inhibition | - | 0.7029 | 70.29% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.6770 | 67.70% |
| CYP2C8 inhibition | - | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | + | 0.5377 | 53.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4716 | 47.16% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | - | 0.7000 | 70.00% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5710 | 57.10% |
| Estrogen receptor binding | - | 0.6556 | 65.56% |
| Androgen receptor binding | + | 0.6088 | 60.88% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | - | 0.7186 | 71.86% |
| Aromatase binding | - | 0.7862 | 78.62% |
| PPAR gamma | - | 0.5344 | 53.44% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.60% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78131935 |
| LOTUS | LTS0087124 |
| wikiData | Q104171191 |