Nakafuran-8
| Internal ID | 8e4bfbf1-9678-49d6-b0e9-85a0ef673381 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-8-13-9-11(2)15(10,3)6-4-12-5-7-16-14(12)13/h5,7-8,11,13H,4,6,9H2,1-3H3 |
| InChI Key | ONWLIEGVFPRFSF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| NSC622261 |
| CHEMBL1999023 |
| NSC-622261 |
| NCI60_006474 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8692 | 86.92% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3888 | 38.88% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.8168 | 81.68% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7027 | 70.27% |
| CYP3A4 inhibition | - | 0.7718 | 77.18% |
| CYP2C9 inhibition | - | 0.7210 | 72.10% |
| CYP2C19 inhibition | + | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | + | 0.7558 | 75.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4568 | 45.68% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.5480 | 54.80% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6716 | 67.16% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | + | 0.6486 | 64.86% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8057 | 80.57% |
| Acute Oral Toxicity (c) | III | 0.5277 | 52.77% |
| Estrogen receptor binding | - | 0.6603 | 66.03% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | - | 0.8080 | 80.80% |
| Glucocorticoid receptor binding | - | 0.8233 | 82.33% |
| Aromatase binding | + | 0.5707 | 57.07% |
| PPAR gamma | - | 0.7510 | 75.10% |
| Honey bee toxicity | - | 0.8216 | 82.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 91.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.73% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.39% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.09% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.71% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 360241 |
| LOTUS | LTS0220870 |
| wikiData | Q104401493 |