3'-Hydroxy-beta-rubromycin
| Internal ID | d78afbe8-0d28-449e-ba34-7077a8d50600 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | methyl 3',8',10-trihydroxy-5',7'-dimethoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H20O13/c1-35-11-8-12(36-2)18(28)16-15(11)19(29)17-23(21(16)31)40-27(24(17)32)5-4-9-6-10-7-13(25(33)37-3)38-26(34)14(10)20(30)22(9)39-27/h6-8,24,28,30,32H,4-5H2,1-3H3 |
| InChI Key | ALEFWKBEHYAYBG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H20O13 |
| Molecular Weight | 552.40 g/mol |
| Exact Mass | 552.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 3'-Hydroxy-.beta.-rubromycin |
| methyl 3',8',10-trihydroxy-5',7'-dimethoxy-4',9,9'-trioxo-spiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f]benzofuran]-7-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9270 | 92.70% |
| Caco-2 | - | 0.7861 | 78.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.8699 | 86.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein substrate | + | 0.6141 | 61.41% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | + | 0.6074 | 60.74% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.7726 | 77.26% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.5769 | 57.69% |
| CYP2D6 inhibition | - | 0.8180 | 81.80% |
| CYP1A2 inhibition | + | 0.5126 | 51.26% |
| CYP2C8 inhibition | + | 0.6945 | 69.45% |
| CYP inhibitory promiscuity | - | 0.5940 | 59.40% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6603 | 66.03% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8786 | 87.86% |
| Acute Oral Toxicity (c) | I | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | - | 0.5058 | 50.58% |
| Glucocorticoid receptor binding | + | 0.8940 | 89.40% |
| Aromatase binding | + | 0.7043 | 70.43% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.7376 | 73.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9646 | 96.46% |
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 | 98.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.32% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.71% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.47% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.92% | 93.03% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.88% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.69% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.49% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.27% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.78% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.25% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.02% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.98% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.86% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.21% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.95% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.89% | 94.73% |
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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| There are no matching plants. |
| PubChem | 5481757 |
| LOTUS | LTS0104031 |
| wikiData | Q75065109 |