6-Ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
| Internal ID | 1b4a94af-8b4f-4aac-a4df-6ef092336122 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one |
| SMILES (Canonical) | CCC1=C2CC3(C(C(CC4C3(O4)CC2OC1=O)O)C)C |
| SMILES (Isomeric) | CCC1=C2CC3(C(C(CC4C3(O4)CC2OC1=O)O)C)C |
| InChI | InChI=1S/C16H22O4/c1-4-9-10-6-15(3)8(2)11(17)5-13-16(15,20-13)7-12(10)19-14(9)18/h8,11-13,17H,4-7H2,1-3H3 |
| InChI Key | YUAHUHWACOPKKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-ethyl-11-hydroxy-910-dimethyl-414-dioxatetracyclo7500113037tetradec-6-en-5-one.jpg "2D Structure of 6-Ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7977 | 79.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5463 | 54.63% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6886 | 68.86% |
| P-glycoprotein inhibitior | - | 0.8394 | 83.94% |
| P-glycoprotein substrate | - | 0.6125 | 61.25% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | + | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.8112 | 81.12% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.7768 | 77.68% |
| CYP2C8 inhibition | - | 0.8158 | 81.58% |
| CYP inhibitory promiscuity | - | 0.8132 | 81.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4146 | 41.46% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | + | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6416 | 64.16% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5016 | 50.16% |
| skin sensitisation | - | 0.7669 | 76.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5675 | 56.75% |
| Acute Oral Toxicity (c) | III | 0.3863 | 38.63% |
| Estrogen receptor binding | + | 0.7012 | 70.12% |
| Androgen receptor binding | + | 0.6418 | 64.18% |
| Thyroid receptor binding | - | 0.5543 | 55.43% |
| Glucocorticoid receptor binding | + | 0.6210 | 62.10% |
| Aromatase binding | - | 0.5814 | 58.14% |
| PPAR gamma | + | 0.6585 | 65.85% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.03% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.92% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.21% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.29% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.13% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162871130 |
| LOTUS | LTS0226326 |
| wikiData | Q104202077 |