Cristatumin B
| Internal ID | 4d41ff4a-0954-43ef-ab50-b7bf4ab9daf1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39N3O3/c1-8-29(6,7)26-22(15-23-27(34)31-24(16-33)28(35)30-23)21-14-19(11-9-17(2)3)13-20(25(21)32-26)12-10-18(4)5/h8-10,13-14,23-24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1 |
| InChI Key | MSZGZJISTUDEGW-ZEQRLZLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H39N3O3 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.29914211 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (3S,6S)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| (3S,6S)-3-(hydroxymethyl)-6-((2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)piperazine-2,5-dione |
| RefChem:128480 |
| CHEMBL2048727 |
| CHEBI:225103 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.8246 | 82.46% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6919 | 69.19% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.7524 | 75.24% |
| P-glycoprotein substrate | + | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.6085 | 60.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.8062 | 80.62% |
| CYP2C9 inhibition | - | 0.6954 | 69.54% |
| CYP2C19 inhibition | - | 0.7262 | 72.62% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | - | 0.6274 | 62.74% |
| CYP inhibitory promiscuity | - | 0.5838 | 58.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6354 | 63.54% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6783 | 67.83% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5647 | 56.47% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | III | 0.5312 | 53.12% |
| Estrogen receptor binding | + | 0.6592 | 65.92% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.6295 | 62.95% |
| Aromatase binding | + | 0.6356 | 63.56% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 | 98.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.40% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.18% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.66% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.32% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.30% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.86% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.67% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.08% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.96% | 90.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.85% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.45% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.24% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.06% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.33% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70682035 |
| LOTUS | LTS0254209 |
| wikiData | Q77624796 |