Carteriosulfonic acid A
| Internal ID | 0523bef1-b609-4358-9423-5e172db85a38 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-[[(4R,6R,7S)-9-[(10E,18E)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy-4,6,7-trihydroxydecanoyl]amino]ethanesulfonic acid |
| SMILES (Canonical) | CCCCCC=CC(CCCCCC=CC(CCCCCCCC(=O)OC(C)CC(C(CC(CCC(=O)NCCS(=O)(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCC/C=C/C(CCCCC/C=C/C(CCCCCCCC(=O)OC(C)C[C@@H]([C@@H](C[C@@H](CCC(=O)NCCS(=O)(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C36H67NO11S/c1-3-4-5-8-13-18-30(38)19-14-9-6-10-15-20-31(39)21-16-11-7-12-17-22-36(44)48-29(2)27-33(41)34(42)28-32(40)23-24-35(43)37-25-26-49(45,46)47/h13,15,18,20,29-34,38-42H,3-12,14,16-17,19,21-28H2,1-2H3,(H,37,43)(H,45,46,47)/b18-13+,20-15+/t29?,30?,31?,32-,33+,34-/m1/s1 |
| InChI Key | YTVGOGDBBBAIKT-YQYIEZKFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H67NO11S |
| Molecular Weight | 722.00 g/mol |
| Exact Mass | 721.44348313 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 32 |
| CHEMBL1077379 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7228 | 72.28% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5195 | 51.95% |
| OATP2B1 inhibitior | - | 0.5614 | 56.14% |
| OATP1B1 inhibitior | + | 0.8564 | 85.64% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | + | 0.6848 | 68.48% |
| P-glycoprotein substrate | + | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.7831 | 78.31% |
| CYP2C19 inhibition | - | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.5940 | 59.40% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6428 | 64.28% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4603 | 46.03% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7932 | 79.32% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | - | 0.5545 | 55.45% |
| Thyroid receptor binding | - | 0.5905 | 59.05% |
| Glucocorticoid receptor binding | + | 0.6221 | 62.21% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9295 | 92.95% |
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 | 99.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.62% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.24% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.22% | 89.63% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.60% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.68% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.39% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 91.54% | 96.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.52% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.41% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 91.30% | 89.76% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.04% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.66% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.51% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.30% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.08% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.98% | 92.08% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 89.64% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.59% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.49% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.37% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.92% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.00% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.91% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.59% | 86.67% |
| CHEMBL1250348 | P01106 | Myc proto-oncogene protein | 85.95% | 96.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.49% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.48% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.35% | 96.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.34% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.12% | 92.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.68% | 95.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.96% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.45% | 94.66% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 81.96% | 98.57% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.83% | 97.21% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 81.13% | 90.75% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 80.69% | 94.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.16% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44480219 |
| LOTUS | LTS0126637 |
| wikiData | Q105362320 |