5,9-Dimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
| Internal ID | 9cc151e7-d0de-46d7-b7df-fef631ec485b |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 5,9-dimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one |
| SMILES (Canonical) | CC1C2CCC(=C3CC4C(C3C2OC1=O)O4)C |
| SMILES (Isomeric) | CC1C2CCC(=C3CC4C(C3C2OC1=O)O4)C |
| InChI | InChI=1S/C14H18O3/c1-6-3-4-8-7(2)14(15)17-12(8)11-9(6)5-10-13(11)16-10/h7-8,10-13H,3-5H2,1-2H3 |
| InChI Key | LFNWHSXPVWSOHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,9-Dimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/59-dimethyl-313-dioxatetracyclo84002601214tetradec-9-en-4-one.jpg "2D Structure of 5,9-Dimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8158 | 81.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6355 | 63.55% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9774 | 97.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8770 | 87.70% |
| P-glycoprotein inhibitior | - | 0.8959 | 89.59% |
| P-glycoprotein substrate | - | 0.8206 | 82.06% |
| CYP3A4 substrate | + | 0.5239 | 52.39% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.8109 | 81.09% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | + | 0.6827 | 68.27% |
| CYP2C8 inhibition | - | 0.9360 | 93.60% |
| CYP inhibitory promiscuity | - | 0.8826 | 88.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.7105 | 71.05% |
| Skin irritation | - | 0.5666 | 56.66% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7319 | 73.19% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.6709 | 67.09% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.3873 | 38.73% |
| Estrogen receptor binding | - | 0.7121 | 71.21% |
| Androgen receptor binding | + | 0.5284 | 52.84% |
| Thyroid receptor binding | - | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | - | 0.4926 | 49.26% |
| Aromatase binding | - | 0.7708 | 77.08% |
| PPAR gamma | - | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.15% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.40% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.74% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.19% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.58% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.53% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.14% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162884298 |
| LOTUS | LTS0200216 |
| wikiData | Q105151094 |