Aquastatin C
| Internal ID | 29d9dadd-f24f-4a00-b4d0-7f9aa5891e65 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 2-hydroxy-6-pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)C(=O)OC |
| InChI | InChI=1S/C29H48O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(18-22(31)24(20)28(35)36-2)37-29-27(34)26(33)25(32)23(19-30)38-29/h17-18,23,25-27,29-34H,3-16,19H2,1-2H3/t23-,25+,26+,27-,29-/m1/s1 |
| InChI Key | IEOWNZSZBOOCHK-UIGAIOKKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O9 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| methyl 2-hydroxy-6-pentadecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Methyl 2-hydroxy-6-pentadecyl-4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)benzoic acid |
| methyl 2-hydroxy-6-pentadecyl-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate |
| Methyl 2-hydroxy-6-pentadecyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid |
| RefChem:113601 |
| CHEBI:219331 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6358 | 63.58% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8506 | 85.06% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6504 | 65.04% |
| P-glycoprotein inhibitior | - | 0.4632 | 46.32% |
| P-glycoprotein substrate | - | 0.7170 | 71.70% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | + | 0.5148 | 51.48% |
| CYP2C9 inhibition | - | 0.7855 | 78.55% |
| CYP2C19 inhibition | - | 0.6281 | 62.81% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.6109 | 61.09% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.7816 | 78.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7847 | 78.47% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4319 | 43.19% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7593 | 75.93% |
| skin sensitisation | - | 0.7866 | 78.66% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | - | 0.5666 | 56.66% |
| Thyroid receptor binding | - | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | - | 0.6000 | 60.00% |
| Aromatase binding | - | 0.5484 | 54.84% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6181 | 61.81% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.28% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.36% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.65% | 92.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.58% | 94.80% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.86% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.88% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.26% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.18% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.68% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.99% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.73% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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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| There are no matching plants. |
| PubChem | 51350336 |
| LOTUS | LTS0088637 |
| wikiData | Q77567677 |