Arteminorin B
| Internal ID | 6bbb91c1-f899-4d96-8fab-1cf27251d1ac |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins |
| IUPAC Name | 3-hydroxy-6,8-dimethoxy-7-(6-methoxy-2-oxochromen-7-yl)oxychromen-2-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3=C(C=C4C=C(C(=O)OC4=C3OC)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3=C(C=C4C=C(C(=O)OC4=C3OC)O)OC |
| InChI | InChI=1S/C21H16O9/c1-25-14-7-10-4-5-17(23)28-13(10)9-15(14)29-19-16(26-2)8-11-6-12(22)21(24)30-18(11)20(19)27-3/h4-9,22H,1-3H3 |
| InChI Key | ZBQCBWGNVFMWMX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H16O9 |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 412.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9286 | 92.86% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6902 | 69.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein inhibitior | + | 0.8297 | 82.97% |
| P-glycoprotein substrate | - | 0.7856 | 78.56% |
| CYP3A4 substrate | - | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.8283 | 82.83% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.9860 | 98.60% |
| CYP2C19 inhibition | - | 0.9683 | 96.83% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | - | 0.8735 | 87.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4837 | 48.37% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8623 | 86.23% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6520 | 65.20% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9343 | 93.43% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | II | 0.6873 | 68.73% |
| Estrogen receptor binding | + | 0.9337 | 93.37% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.5731 | 57.31% |
| PPAR gamma | + | 0.8527 | 85.27% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9282 | 92.82% |
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 | 97.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.23% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.73% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.57% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.37% | 94.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.75% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.98% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.33% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
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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| PubChem | 44178671 |
| NPASS | NPC266590 |
| LOTUS | LTS0148987 |
| wikiData | Q105370780 |