CARP toxin
| Internal ID | 92d321d6-8d66-476f-a8c7-6613e5aad16b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(6R)-2-(hydroxymethyl)-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18-,19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | KAOLEMQCYWHOJQ-JCLZTNMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H48O8S |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30698966 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CARP toxin |
| BRN 2609044 |
| Cholestane-3,7,12,26,27-pentol, 26-(hydrogen sulfate), (3-alpha,5-alpha,7-alpha,12-alpha)- |
| DTXSID80968730 |
| 3,7,12,26-Tetrahydroxycholestan-27-yl hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4775 | 47.75% |
| OATP2B1 inhibitior | - | 0.5484 | 54.84% |
| OATP1B1 inhibitior | + | 0.7772 | 77.72% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4849 | 48.49% |
| P-glycoprotein substrate | + | 0.6662 | 66.62% |
| CYP3A4 substrate | + | 0.7535 | 75.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7797 | 77.97% |
| CYP3A4 inhibition | - | 0.8722 | 87.22% |
| CYP2C9 inhibition | - | 0.8468 | 84.68% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.7991 | 79.91% |
| CYP2C8 inhibition | - | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.8747 | 87.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5261 | 52.61% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9583 | 95.83% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.8170 | 81.70% |
| Ames mutagenesis | + | 0.5248 | 52.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5655 | 56.55% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4850 | 48.50% |
| Acute Oral Toxicity (c) | III | 0.6274 | 62.74% |
| Estrogen receptor binding | + | 0.5739 | 57.39% |
| Androgen receptor binding | + | 0.6933 | 69.33% |
| Thyroid receptor binding | + | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.6626 | 66.26% |
| Aromatase binding | + | 0.6338 | 63.38% |
| PPAR gamma | + | 0.5377 | 53.77% |
| Honey bee toxicity | - | 0.6930 | 69.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.88% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.71% | 85.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.69% | 94.45% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.52% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.17% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.67% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.33% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.86% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.07% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.70% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.41% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.87% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.81% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.00% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.95% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.73% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.71% | 90.71% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.67% | 95.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.63% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.37% | 94.66% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.17% | 95.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.69% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.60% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.40% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.26% | 95.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.79% | 86.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.39% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.20% | 89.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.98% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.59% | 99.18% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.46% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.33% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.29% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 171312 |
| LOTUS | LTS0122686 |
| wikiData | Q82951606 |