Rubromycin CA1
| Internal ID | 3d79b3e9-815a-4eee-ab55-37184da3e0a9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H16O12/c1-34-12-6-11(26)15-16(18(12)28)20(30)22-10(17(15)27)7-25(37-22)3-2-8-4-9-5-13(23(31)32)35-24(33)14(9)19(29)21(8)36-25/h4-6,26,28-29H,2-3,7H2,1H3,(H,31,32)/t25-/m0/s1 |
| InChI Key | YBKJSQMTLLAGOK-VWLOTQADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H16O12 |
| Molecular Weight | 508.40 g/mol |
| Exact Mass | 508.06417594 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL4524212 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | - | 0.8066 | 80.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8975 | 89.75% |
| OATP2B1 inhibitior | - | 0.7062 | 70.62% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein inhibitior | + | 0.6514 | 65.14% |
| P-glycoprotein substrate | - | 0.5501 | 55.01% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | + | 0.6316 | 63.16% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.6454 | 64.54% |
| CYP2C9 inhibition | - | 0.5256 | 52.56% |
| CYP2C19 inhibition | - | 0.5113 | 51.13% |
| CYP2D6 inhibition | - | 0.7611 | 76.11% |
| CYP1A2 inhibition | + | 0.6656 | 66.56% |
| CYP2C8 inhibition | + | 0.5342 | 53.42% |
| CYP inhibitory promiscuity | - | 0.5180 | 51.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8069 | 80.69% |
| Skin irritation | - | 0.7318 | 73.18% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.5190 | 51.90% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8078 | 80.78% |
| Acute Oral Toxicity (c) | I | 0.5333 | 53.33% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.7392 | 73.92% |
| Thyroid receptor binding | - | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.8042 | 80.42% |
| Aromatase binding | + | 0.6991 | 69.91% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.90% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.08% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.59% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.62% | 94.42% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.60% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.32% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.09% | 93.99% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.83% | 80.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.97% | 96.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.37% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.03% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.18% | 90.00% |
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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| PubChem | 145721006 |
| LOTUS | LTS0217499 |
| wikiData | Q105345894 |