carteriosulfonic acid B
| Internal ID | 88906f1f-33a3-442c-92b7-470bea3434fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-[[(4R,6R,7S)-9-[(10E,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30?,32?,33-,34?,35+,36-/m1/s1 |
| InChI Key | YKCSKYFYYUFOQO-GMJLEXSOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H69NO12S |
| Molecular Weight | 764.00 g/mol |
| Exact Mass | 763.45404781 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 33 |
| RefChem:123832 |
| 2-(((4R,6R,7S)-9-((10E,18E)-9-acetyloxy-17-hydroxytetracosa-10,18-dienoyl)oxy-4,6,7-trihydroxydecanoyl)amino)ethanesulfonic acid |
| CHEMBL1077378 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6923 | 69.23% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4981 | 49.81% |
| OATP2B1 inhibitior | - | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein substrate | + | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8958 | 89.58% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.7418 | 74.18% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | - | 0.7777 | 77.77% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6380 | 63.80% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4002 | 40.02% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8003 | 80.03% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | - | 0.5323 | 53.23% |
| Thyroid receptor binding | - | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.7811 | 78.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9272 | 92.72% |
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 | 99.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.59% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.12% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.83% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 93.22% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.99% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.75% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.43% | 93.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.20% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.86% | 97.21% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 91.63% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.62% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.19% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.92% | 96.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.83% | 85.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.38% | 92.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.18% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.93% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.85% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.56% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.87% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.82% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.20% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.85% | 92.86% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.59% | 86.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.54% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL1250348 | P01106 | Myc proto-oncogene protein | 85.50% | 96.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.81% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.54% | 95.34% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.49% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.78% | 92.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.52% | 98.59% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.45% | 91.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.20% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.04% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.68% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.09% | 82.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.04% | 96.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.65% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.15% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44480220 |
| LOTUS | LTS0147262 |
| wikiData | Q105349601 |