Rubratoxin acid A
| Internal ID | 357e89d3-0fa8-49d4-8905-cc7ee1539038 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(1S)-5-oxocyclohex-3-en-1-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid |
| SMILES (Canonical) | CCCCCCC(C1C(C2=C(CC(CC(=C1C(=O)O)C(=O)O)C(C3CC=CC(=O)C3)O)C(=O)OC2=O)O)O |
| SMILES (Isomeric) | CCCCCC[C@@H]([C@H]/1[C@@H](C2=C(C[C@H](C/C(=C1/C(=O)O)/C(=O)O)[C@H]([C@H]3CC=CC(=O)C3)O)C(=O)OC2=O)O)O |
| InChI | InChI=1S/C27H34O11/c1-2-3-4-5-9-18(29)21-19(25(34)35)16(24(32)33)11-14(22(30)13-7-6-8-15(28)10-13)12-17-20(23(21)31)27(37)38-26(17)36/h6,8,13-14,18,21-23,29-31H,2-5,7,9-12H2,1H3,(H,32,33)(H,34,35)/b19-16-/t13-,14-,18-,21+,22-,23+/m0/s1 |
| InChI Key | LZANHLRQWLRERF-VRDPEMQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O11 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.8766 | 87.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7256 | 72.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7570 | 75.70% |
| BSEP inhibitior | - | 0.7199 | 71.99% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6547 | 65.47% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | + | 0.6381 | 63.81% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.7421 | 74.21% |
| CYP2C8 inhibition | + | 0.5509 | 55.09% |
| CYP inhibitory promiscuity | - | 0.8249 | 82.49% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.5375 | 53.75% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6111 | 61.11% |
| Acute Oral Toxicity (c) | II | 0.5823 | 58.23% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | + | 0.6936 | 69.36% |
| Thyroid receptor binding | - | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | + | 0.5281 | 52.81% |
| PPAR gamma | + | 0.6163 | 61.63% |
| Honey bee toxicity | - | 0.9011 | 90.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5434 | 54.34% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.65% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.59% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.31% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.89% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.58% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.46% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.29% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.54% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.04% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.84% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.30% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.16% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.11% | 91.81% |
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 | 145721302 |
| LOTUS | LTS0273449 |
| wikiData | Q105159726 |