Stolonic acid B
| Internal ID | 1d48ca35-4f91-43c3-b343-c86d45218e12 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dienyl]oxolan-2-yl]dioxan-3-yl]acetic acid |
| SMILES (Canonical) | CCCCC=CC=CCCCCCCCCC1CCC(O1)C2CCC(OO2)CC(=O)O |
| SMILES (Isomeric) | CCCC/C=C\C=C/CCCCCCCC[C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](OO2)CC(=O)O |
| InChI | InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-24(29-22)25-20-18-23(30-31-25)21-26(27)28/h5-8,22-25H,2-4,9-21H2,1H3,(H,27,28)/b6-5-,8-7-/t22-,23+,24+,25+/m1/s1 |
| InChI Key | GAPWLWSFQQHPET-RABNHCQVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H44O5 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| CHEMBL471267 |
| 2-[(3S,6S)-6-[(2S,5R)-5-[(9Z,11Z)-hexadeca-9,11-dienyl]oxolan-2-yl]dioxan-3-yl]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9631 | 96.31% |
| Caco-2 | - | 0.7323 | 73.23% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein inhibitior | - | 0.4462 | 44.62% |
| P-glycoprotein substrate | - | 0.7586 | 75.86% |
| CYP3A4 substrate | + | 0.5530 | 55.30% |
| CYP2C9 substrate | + | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.9145 | 91.45% |
| CYP2C9 inhibition | - | 0.8354 | 83.54% |
| CYP2C19 inhibition | - | 0.7941 | 79.41% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | - | 0.5672 | 56.72% |
| CYP inhibitory promiscuity | - | 0.8588 | 85.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9380 | 93.80% |
| Eye irritation | - | 0.8574 | 85.74% |
| Skin irritation | - | 0.5771 | 57.71% |
| Skin corrosion | - | 0.8678 | 86.78% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4379 | 43.79% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5085 | 50.85% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6694 | 66.94% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | + | 0.7641 | 76.41% |
| Androgen receptor binding | + | 0.5357 | 53.57% |
| Thyroid receptor binding | - | 0.5695 | 56.95% |
| Glucocorticoid receptor binding | + | 0.5447 | 54.47% |
| Aromatase binding | - | 0.4833 | 48.33% |
| PPAR gamma | + | 0.5314 | 53.14% |
| Honey bee toxicity | - | 0.9742 | 97.42% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6750 | 67.50% |
| Fish aquatic toxicity | + | 0.9246 | 92.46% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.51% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.42% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.17% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.84% | 95.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.98% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.57% | 82.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.90% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.73% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.03% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.95% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.60% | 93.56% |
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 | 10252510 |
| LOTUS | LTS0015793 |
| wikiData | Q105005563 |