Kalimantacin B
| Internal ID | 177f8b62-867c-40d4-9501-8dbb74d43a1c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatrienoic acids |
| IUPAC Name | (2E,10E,12E)-20-[(3-carbamoyloxy-2-methylbutanoyl)amino]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7+,11-9+,23-17+ |
| InChI Key | GENAAYFYLGYPIQ-FFPWVZAVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C30H48N2O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.34615187 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 20 |
| Kalimantacin B |
| 174513-95-2 |
| (2E,10E,12E)-20-[(3-carbamoyloxy-2-methylbutanoyl)amino]-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid |
| (2E,10E,12E)-20-{[3-(carbamoyloxy)-2-methylbutanoyl]amino}-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid |
| CHEBI:66136 |
| HY-142124 |
| CS-0377834 |
| Q27134657 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7009 | 70.09% |
| Caco-2 | - | 0.8413 | 84.13% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.7257 | 72.57% |
| P-glycoprotein substrate | + | 0.7011 | 70.11% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.5128 | 51.28% |
| CYP2C9 inhibition | - | 0.8065 | 80.65% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.8700 | 87.00% |
| CYP1A2 inhibition | - | 0.7950 | 79.50% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9324 | 93.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6998 | 69.98% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4528 | 45.28% |
| Acute Oral Toxicity (c) | III | 0.6151 | 61.51% |
| Estrogen receptor binding | + | 0.6993 | 69.93% |
| Androgen receptor binding | + | 0.6562 | 65.62% |
| Thyroid receptor binding | - | 0.4875 | 48.75% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.6251 | 62.51% |
| Honey bee toxicity | - | 0.7281 | 72.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9100 | 91.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.68% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.65% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.64% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.20% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.70% | 96.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.90% | 91.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.70% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.68% | 92.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.05% | 95.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.75% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 6444314 |
| LOTUS | LTS0133508 |
| wikiData | Q27134657 |