15-Hydroxy-6-methoxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione
| Internal ID | c8166ad8-52f8-4e97-afeb-b2b36bbcc776 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 15-hydroxy-6-methoxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)OC)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)OC)(C)C |
| InChI | InChI=1S/C19H18O6/c1-7-6-9(23-5)16-11-10(7)17-13(19(3,4)8(2)24-17)14(20)12(11)15(21)18(22)25-16/h6,8,20H,1-5H3 |
| InChI Key | XTOGGOWRLZMOAR-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) | 3.02 |
| 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-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6af4a8d0-803e-11ee-8720-9bc73ce01eb0.jpg "2D Structure of 15-Hydroxy-6-methoxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.5864 | 58.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7586 | 75.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6933 | 69.33% |
| P-glycoprotein inhibitior | - | 0.7567 | 75.67% |
| P-glycoprotein substrate | - | 0.8294 | 82.94% |
| CYP3A4 substrate | + | 0.6109 | 61.09% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.5070 | 50.70% |
| CYP2C9 inhibition | - | 0.7578 | 75.78% |
| CYP2C19 inhibition | - | 0.7491 | 74.91% |
| CYP2D6 inhibition | - | 0.8447 | 84.47% |
| CYP1A2 inhibition | - | 0.6563 | 65.63% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7541 | 75.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4879 | 48.79% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | + | 0.6840 | 68.40% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6511 | 65.11% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6236 | 62.36% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.8292 | 82.92% |
| Androgen receptor binding | - | 0.5618 | 56.18% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | + | 0.7437 | 74.37% |
| Honey bee toxicity | - | 0.8102 | 81.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9646 | 96.46% |
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 | 98.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.30% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.07% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.88% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.77% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.44% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.15% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.11% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162923223 |
| LOTUS | LTS0187366 |
| wikiData | Q104201343 |