(15R)-5-hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
| Internal ID | be737272-3c90-49f7-b9c0-62ff0eca09f1 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (15R)-5-hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O7/c1-6-11-13(17-9(23-6)5-10(19)24-17)14(20)7-3-4-8(18)16(22-2)12(7)15(11)21/h3-4,6,9,17-18H,5H2,1-2H3/t6?,9-,17?/m1/s1 |
| InChI Key | VQAHDQIOJTXEAY-HVLHPAKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Arizonin-A1 |
| 108890-87-5 |
| (11R,15R,17R)-5-Hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| (15R)-5-hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| 2H-Furo(3,2-b)naphtho(2,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-8-hydroxy-7-methoxy-5-methyl-, (3aR-(3aalpha,5alpha,11balpha))- |
| DTXSID00910897 |
| 8-Hydroxy-7-methoxy-5-methyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione |
![2D Structure of (15R)-5-hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione](https://plantaedb.com/storage/docs/compounds/2023/11/arizonin-a1.jpg "2D Structure of (15R)-5-hydroxy-4-methoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5319 | 53.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6785 | 67.85% |
| P-glycoprotein inhibitior | - | 0.7249 | 72.49% |
| P-glycoprotein substrate | - | 0.8614 | 86.14% |
| CYP3A4 substrate | + | 0.5638 | 56.38% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | + | 0.5472 | 54.72% |
| CYP2C9 inhibition | - | 0.5153 | 51.53% |
| CYP2C19 inhibition | + | 0.6353 | 63.53% |
| CYP2D6 inhibition | - | 0.8024 | 80.24% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7463 | 74.63% |
| CYP inhibitory promiscuity | + | 0.6199 | 61.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.7882 | 78.82% |
| Skin irritation | - | 0.7064 | 70.64% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8168 | 81.68% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.6876 | 68.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5615 | 56.15% |
| Acute Oral Toxicity (c) | II | 0.4003 | 40.03% |
| Estrogen receptor binding | + | 0.8090 | 80.90% |
| Androgen receptor binding | + | 0.6249 | 62.49% |
| Thyroid receptor binding | - | 0.7597 | 75.97% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | - | 0.5821 | 58.21% |
| PPAR gamma | + | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.8892 | 88.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 97.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.89% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.56% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.77% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.64% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.90% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 3080981 |
| LOTUS | LTS0075039 |
| wikiData | Q82880921 |