15-Hydroxy-6-methoxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione
| Internal ID | 189ee010-af5f-484d-b1fc-824571d3bce2 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 15-hydroxy-6-methoxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O6/c1-7-6-9(23-5)11-12-10(7)16-14(19(3,4)8(2)24-16)15(20)13(12)18(22)25-17(11)21/h6,8,20H,1-5H3 |
| InChI Key | GUGYQHCMALTAMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-6-methoxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8cf06dc0-835d-11ee-8052-69811997680f.jpg "2D Structure of 15-Hydroxy-6-methoxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6615 | 66.15% |
| P-glycoprotein inhibitior | - | 0.7398 | 73.98% |
| P-glycoprotein substrate | - | 0.8287 | 82.87% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.5944 | 59.44% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | - | 0.6147 | 61.47% |
| CYP2C8 inhibition | + | 0.5111 | 51.11% |
| CYP inhibitory promiscuity | - | 0.7337 | 73.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.5178 | 51.78% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.8538 | 85.38% |
| Skin irritation | - | 0.7989 | 79.89% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6319 | 63.19% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6811 | 68.11% |
| Acute Oral Toxicity (c) | II | 0.4385 | 43.85% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | - | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.6546 | 65.46% |
| Aromatase binding | + | 0.7193 | 71.93% |
| PPAR gamma | + | 0.7945 | 79.45% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 98.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.78% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.12% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.82% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.54% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.36% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.22% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.13% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.33% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162895037 |
| LOTUS | LTS0143694 |
| wikiData | Q104167494 |