Arthrinone
| Internal ID | f8fa3feb-cc00-493f-867a-11707220d098 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,9R,10S,13R)-4,9,13-trihydroxy-6-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-trien-2-one |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)C34C(OCC3(C2O)O4)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)[C@]34[C@@H](OC[C@@]3([C@@H]2O)O4)O |
| InChI | InChI=1S/C13H12O7/c1-18-5-2-6-8(7(14)3-5)10(16)13-11(17)19-4-12(13,20-13)9(6)15/h2-3,9,11,14-15,17H,4H2,1H3/t9-,11-,12+,13+/m1/s1 |
| InChI Key | OACKXIAQYYDGIK-XEZLXBQYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12O7 |
| Molecular Weight | 280.23 g/mol |
| Exact Mass | 280.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL2036280 |
| DTXSID701119429 |
| 162112-39-2 |
| 1H,3H-3a,9a-Epoxynaphtho[2,3-c]furan-4(9H)-one, 3,5,9-trihydroxy-7-methoxy-, (3R,3aR,9R,9aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.6387 | 63.87% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7531 | 75.31% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.8143 | 81.43% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.7354 | 73.54% |
| CYP2C9 inhibition | - | 0.6749 | 67.49% |
| CYP2C19 inhibition | + | 0.5443 | 54.43% |
| CYP2D6 inhibition | - | 0.7622 | 76.22% |
| CYP1A2 inhibition | - | 0.7963 | 79.63% |
| CYP2C8 inhibition | - | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | - | 0.7532 | 75.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4439 | 44.39% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.6664 | 66.64% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9159 | 91.59% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.5113 | 51.13% |
| skin sensitisation | - | 0.7841 | 78.41% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7308 | 73.08% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.8845 | 88.45% |
| Androgen receptor binding | + | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.6732 | 67.32% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | + | 0.8307 | 83.07% |
| Honey bee toxicity | - | 0.7522 | 75.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3786 | 37.86% |
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 | 99.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.93% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.30% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.73% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.84% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.73% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.70% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.95% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.20% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10446362 |
| LOTUS | LTS0231335 |
| wikiData | Q77566634 |