3a,9a-Deoxy-3a-hydroxy-1-dehydroxyarthrinone
| Internal ID | 4c8f652a-46c1-4c03-a5f3-9c09685afaed |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4R,9aR)-3a,4,8-trihydroxy-6-methoxy-1,3,4,9a-tetrahydrobenzo[f][2]benzofuran-9-one |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)C3COCC3(C2O)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)[C@@H]3COCC3([C@@H]2O)O |
| InChI | InChI=1S/C13H14O6/c1-18-6-2-7-10(9(14)3-6)11(15)8-4-19-5-13(8,17)12(7)16/h2-3,8,12,14,16-17H,4-5H2,1H3/t8-,12+,13?/m0/s1 |
| InChI Key | OZRJQAUMVPSUQF-ITCHVEPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O6 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6455 | 64.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7348 | 73.48% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.7218 | 72.18% |
| CYP2C9 inhibition | - | 0.6976 | 69.76% |
| CYP2C19 inhibition | - | 0.5207 | 52.07% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | - | 0.5811 | 58.11% |
| CYP2C8 inhibition | - | 0.7583 | 75.83% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4185 | 41.85% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.5674 | 56.74% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8303 | 83.03% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.5712 | 57.12% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.7857 | 78.57% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.8439 | 84.39% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7668 | 76.68% |
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 | 99.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.47% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.83% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.60% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.47% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.26% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.80% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.38% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.13% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.37% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.50% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.27% | 80.00% |
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 | 139587856 |
| LOTUS | LTS0170499 |
| wikiData | Q77625463 |