Rubasperone F
| Internal ID | d5c12c0d-e017-4d26-bd37-540accf22a8a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 10-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-9-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)(C)O)O)OC)OC)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)(C)O)O)OC)OC)O |
| InChI | InChI=1S/C32H28O11/c1-13-7-17(33)28-30(36)24-15(8-14(38-3)9-19(24)39-4)26(31(28)42-13)23-16-10-22-27(18(34)12-32(2,37)43-22)29(35)25(16)21(41-6)11-20(23)40-5/h7-11,35-37H,12H2,1-6H3 |
| InChI Key | WZCGGWCDSQBTRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8743 | 87.43% |
| Caco-2 | - | 0.7243 | 72.43% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7542 | 75.42% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9581 | 95.81% |
| P-glycoprotein inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein substrate | - | 0.5333 | 53.33% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.8672 | 86.72% |
| CYP2C9 inhibition | - | 0.8502 | 85.02% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.8471 | 84.71% |
| CYP2C8 inhibition | + | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | - | 0.8931 | 89.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4600 | 46.00% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8459 | 84.59% |
| Skin irritation | - | 0.8040 | 80.40% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4802 | 48.02% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9413 | 94.13% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5938 | 59.38% |
| Acute Oral Toxicity (c) | I | 0.4768 | 47.68% |
| Estrogen receptor binding | + | 0.8708 | 87.08% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.8198 | 81.98% |
| Aromatase binding | + | 0.6649 | 66.49% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9474 | 94.74% |
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 | 99.41% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.15% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.05% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.58% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.77% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.88% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.96% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.54% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.25% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.11% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.66% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.39% | 96.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.85% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.59% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.27% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56590341 |
| LOTUS | LTS0212384 |
| wikiData | Q77520797 |