Rubromycin CA2
| Internal ID | 6665384e-782e-470b-87df-7581152cd5af |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (2S,3'S)-3',5',8',10-tetrahydroxy-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/C25H16O13/c1-35-10-6-9(26)13-14(16(10)27)19(30)21-15(17(13)28)22(31)25(38-21)3-2-7-4-8-5-11(23(32)33)36-24(34)12(8)18(29)20(7)37-25/h4-6,22,26-27,29,31H,2-3H2,1H3,(H,32,33)/t22-,25-/m0/s1 |
| InChI Key | XRIHZHSUSFGSMK-DHLKQENFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H16O13 |
| Molecular Weight | 524.40 g/mol |
| Exact Mass | 524.05909056 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEMBL4438909 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9393 | 93.93% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8806 | 88.06% |
| OATP2B1 inhibitior | + | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7066 | 70.66% |
| P-glycoprotein inhibitior | + | 0.6550 | 65.50% |
| P-glycoprotein substrate | + | 0.5240 | 52.40% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7936 | 79.36% |
| CYP2C9 inhibition | + | 0.6092 | 60.92% |
| CYP2C19 inhibition | + | 0.5568 | 55.68% |
| CYP2D6 inhibition | - | 0.7618 | 76.18% |
| CYP1A2 inhibition | + | 0.6576 | 65.76% |
| CYP2C8 inhibition | + | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | - | 0.5763 | 57.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6818 | 68.18% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8494 | 84.94% |
| Skin irritation | - | 0.7295 | 72.95% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4432 | 44.32% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | + | 0.5463 | 54.63% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8504 | 85.04% |
| Acute Oral Toxicity (c) | I | 0.5912 | 59.12% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | - | 0.6281 | 62.81% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | + | 0.6327 | 63.27% |
| PPAR gamma | + | 0.6416 | 64.16% |
| Honey bee toxicity | - | 0.7137 | 71.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 | 97.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.55% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.67% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.42% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.33% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.22% | 92.62% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.44% | 80.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.90% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.42% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.18% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721007 |
| LOTUS | LTS0027207 |
| wikiData | Q105340501 |