Sulfobacin A
| Internal ID | c6bc0e9b-9700-4a31-9386-ede71d709fb6 |
| Taxonomy | Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids |
| IUPAC Name | (2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadecane-1-sulfonic acid |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCC(CC(=O)NC(CS(=O)(=O)O)C(CCCCCCCCCCCC(C)C)O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CS(=O)(=O)O)[C@@H](CCCCCCCCCCCC(C)C)O)O |
| InChI | InChI=1S/C34H69NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-33,36-37H,5-28H2,1-4H3,(H,35,38)(H,39,40,41)/t31-,32+,33-/m1/s1 |
| InChI Key | IENDTBZONILTAG-XKKJXBDVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H69NO6S |
| Molecular Weight | 620.00 g/mol |
| Exact Mass | 619.48456009 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 8.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 30 |
| (2R,3R)-3-Hydroxy-2-((R)-3-hydroxy-15-methylhexadecanamido)-15-methylhexadecane-1-sulfonic acid |
| (2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadecane-1-sulfonic acid |
| 169217-35-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6795 | 67.95% |
| Caco-2 | - | 0.8347 | 83.47% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6587 | 65.87% |
| OATP2B1 inhibitior | - | 0.5595 | 55.95% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5680 | 56.80% |
| P-glycoprotein inhibitior | + | 0.6241 | 62.41% |
| P-glycoprotein substrate | - | 0.5900 | 59.00% |
| CYP3A4 substrate | + | 0.5380 | 53.80% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | - | 0.8962 | 89.62% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6618 | 66.18% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | - | 0.8560 | 85.60% |
| Skin irritation | - | 0.7834 | 78.34% |
| Skin corrosion | - | 0.8958 | 89.58% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5125 | 51.25% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8164 | 81.64% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5383 | 53.83% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | - | 0.5821 | 58.21% |
| Thyroid receptor binding | - | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.5402 | 54.02% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.5785 | 57.85% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6038 | 60.38% |
| Fish aquatic toxicity | + | 0.8931 | 89.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.69% | 85.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.15% | 97.29% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 91.58% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.33% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.13% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.83% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.31% | 96.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.43% | 94.66% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.20% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.87% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.74% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.82% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.21% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 81.64% | 97.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.19% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.05% | 94.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10438855 |
| LOTUS | LTS0166687 |
| wikiData | Q77279932 |