KS 501
| Internal ID | bf949121-5f17-4519-af58-d3401d0aae53 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-heptyl-5-hydroxyphenyl) 2-[(2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O10/c1-3-5-7-9-11-13-21-15-23(35)18-25(16-21)41-32(40)28-22(14-12-10-8-6-4-2)17-24(36)19-27(28)42-33-30(39)29(38)31(43-33)26(37)20-34/h15-19,26,29-31,33-39H,3-14,20H2,1-2H3/t26-,29-,30-,31?,33-/m1/s1 |
| InChI Key | MPAXORHHSMKMHV-ZUSOEIMYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H48O10 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| (3-heptyl-5-hydroxyphenyl) 2-[(2S,3R,4R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoate |
| 120634-86-8 |
| KS 501 |
| (3-heptyl-5-hydroxyphenyl) 2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-heptyl-4-hydroxybenzoate |
| DTXSID80923506 |
| MPAXORHHSMKMHV-ZUSOEIMYSA-N |
| 3-Heptyl-5-hydroxyphenyl 2-heptyl-6-(hexofuranosyloxy)-4-hydroxybenzoate |
| Benzoic acid, 2-(beta-D-galactofuranosyloxy)-6-heptyl-4-hydroxy-, 3-heptyl-5-hydroxyphenyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8808 | 88.08% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | + | 0.6893 | 68.93% |
| P-glycoprotein substrate | + | 0.5469 | 54.69% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | + | 0.7862 | 78.62% |
| CYP2C9 inhibition | - | 0.6820 | 68.20% |
| CYP2C19 inhibition | - | 0.6199 | 61.99% |
| CYP2D6 inhibition | - | 0.8466 | 84.66% |
| CYP1A2 inhibition | - | 0.5320 | 53.20% |
| CYP2C8 inhibition | + | 0.7322 | 73.22% |
| CYP inhibitory promiscuity | - | 0.5966 | 59.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7434 | 74.34% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.6982 | 69.82% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7520 | 75.20% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.7943 | 79.43% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5506 | 55.06% |
| Acute Oral Toxicity (c) | III | 0.5522 | 55.22% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | - | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | - | 0.5666 | 56.66% |
| Aromatase binding | - | 0.4917 | 49.17% |
| PPAR gamma | - | 0.5377 | 53.77% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5825 | 58.25% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 99.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.76% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.20% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.51% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.40% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.06% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.83% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.40% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.25% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.31% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.03% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.86% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.38% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.12% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.74% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.30% | 97.21% |
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 | 129240 |
| LOTUS | LTS0106916 |
| wikiData | Q82897527 |