(+)-1,1'-Bislunatin
| Internal ID | 767c2c89-cb99-4268-bcf3-bcdc87be6ee8 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,4,5-trihydroxy-7-methoxy-1-(2,4,5-trihydroxy-7-methoxy-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)OC)O)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)OC)O)O |
| InChI | InChI=1S/C30H18O12/c1-41-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(42-2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3 |
| InChI Key | AUKXOZHOHLJKGY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H18O12 |
| Molecular Weight | 570.50 g/mol |
| Exact Mass | 570.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.8401 | 84.01% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8651 | 86.51% |
| OATP2B1 inhibitior | - | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.8788 | 87.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | + | 0.6807 | 68.07% |
| P-glycoprotein substrate | - | 0.9702 | 97.02% |
| CYP3A4 substrate | - | 0.5848 | 58.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| CYP3A4 inhibition | - | 0.6220 | 62.20% |
| CYP2C9 inhibition | + | 0.7496 | 74.96% |
| CYP2C19 inhibition | + | 0.5147 | 51.47% |
| CYP2D6 inhibition | - | 0.7365 | 73.65% |
| CYP1A2 inhibition | + | 0.8582 | 85.82% |
| CYP2C8 inhibition | - | 0.8446 | 84.46% |
| CYP inhibitory promiscuity | + | 0.6203 | 62.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8396 | 83.96% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7333 | 73.33% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6550 | 65.50% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6353 | 63.53% |
| skin sensitisation | - | 0.9406 | 94.06% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7437 | 74.37% |
| Acute Oral Toxicity (c) | III | 0.5124 | 51.24% |
| Estrogen receptor binding | + | 0.8303 | 83.03% |
| Androgen receptor binding | + | 0.6253 | 62.53% |
| Thyroid receptor binding | - | 0.5759 | 57.59% |
| Glucocorticoid receptor binding | + | 0.5552 | 55.52% |
| Aromatase binding | - | 0.5828 | 58.28% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 95.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.29% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.91% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.71% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.76% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.52% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9959729 |
| LOTUS | LTS0051153 |
| wikiData | Q103816439 |