Rubrivivaxin
| Internal ID | 0f4d464d-11ab-49a2-b4b8-b362a82e7f25 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O7/c1-8(11(16)7-13(18)19)4-5-21-14(20)9-2-3-10(15)12(17)6-9/h2-3,6,8,11,15-17H,4-5,7H2,1H3,(H,18,19) |
| InChI Key | WYDDNPSKVRTVFU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O7 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8977 | 89.77% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8792 | 87.92% |
| BSEP inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein substrate | - | 0.8612 | 86.12% |
| CYP3A4 substrate | - | 0.5599 | 55.99% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8340 | 83.40% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | + | 0.5136 | 51.36% |
| CYP2C8 inhibition | - | 0.7673 | 76.73% |
| CYP inhibitory promiscuity | - | 0.9807 | 98.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7574 | 75.74% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7735 | 77.35% |
| Skin irritation | - | 0.7227 | 72.27% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6813 | 68.13% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5816 | 58.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8183 | 81.83% |
| Acute Oral Toxicity (c) | III | 0.7525 | 75.25% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | - | 0.5669 | 56.69% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | - | 0.5514 | 55.14% |
| PPAR gamma | - | 0.4913 | 49.13% |
| Honey bee toxicity | - | 0.9477 | 94.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8250 | 82.50% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 96.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.95% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.85% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.72% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 86.14% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.66% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.06% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586744 |
| LOTUS | LTS0143832 |
| wikiData | Q77513435 |