5-(Furan-3-yl)-2,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
| Internal ID | 14e1b941-60aa-4e68-9f57-349f2048f5f9 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 5-(furan-3-yl)-2,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O7/c1-17-9-13(11-5-8-25-10-11)26-15(21)12(17)3-6-18(2)19(23)7-4-14(20(17,18)24)27-16(19)22/h4-5,7-8,10,12-14,23-24H,3,6,9H2,1-2H3 |
| InChI Key | XUOICAGZFSZRNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-(Furan-3-yl)-2,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f7246ae0-85c5-11ee-870e-5fa89f3ba78d.jpg "2D Structure of 5-(Furan-3-yl)-2,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | - | 0.5632 | 56.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7998 | 79.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7834 | 78.34% |
| OATP1B3 inhibitior | + | 0.8700 | 87.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | - | 0.7909 | 79.09% |
| P-glycoprotein substrate | - | 0.7162 | 71.62% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 0.8159 | 81.59% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.6751 | 67.51% |
| CYP2C9 inhibition | - | 0.9140 | 91.40% |
| CYP2C19 inhibition | - | 0.9295 | 92.95% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.8251 | 82.51% |
| CYP2C8 inhibition | - | 0.6380 | 63.80% |
| CYP inhibitory promiscuity | - | 0.9155 | 91.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4903 | 49.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.5880 | 58.80% |
| Skin corrosion | - | 0.8702 | 87.02% |
| Ames mutagenesis | - | 0.6807 | 68.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8049 | 80.49% |
| Acute Oral Toxicity (c) | I | 0.6631 | 66.31% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.7553 | 75.53% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | + | 0.7110 | 71.10% |
| PPAR gamma | - | 0.5371 | 53.71% |
| Honey bee toxicity | - | 0.8938 | 89.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 96.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.07% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.61% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.95% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.98% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.17% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.83% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.88% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14108902 |
| LOTUS | LTS0144454 |
| wikiData | Q105342455 |