Curvularide C
| Internal ID | 747cc4cc-3c00-45fa-8df1-d194447cd3b4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E,4R,5S,6S,8R)-5,8-dihydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-4,6-dimethyldec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H37NO5/c1-7-13(3)16(12-21)20-17(23)9-10-19(5,25-6)18(24)14(4)11-15(22)8-2/h9-10,13-16,18,21-22,24H,7-8,11-12H2,1-6H3,(H,20,23)/b10-9+/t13-,14-,15+,16+,18-,19+/m0/s1 |
| InChI Key | BZLIDAVUQDTJQF-HWTFSWDCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H37NO5 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| CHEBI:197525 |
| (E,4R,5S,6S,8R)-5,8-dihydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-4,6-dimethyldec-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9137 | 91.37% |
| Caco-2 | + | 0.5123 | 51.23% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7437 | 74.37% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8132 | 81.32% |
| P-glycoprotein inhibitior | - | 0.8274 | 82.74% |
| P-glycoprotein substrate | - | 0.5234 | 52.34% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | + | 0.5171 | 51.71% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.7616 | 76.16% |
| CYP1A2 inhibition | - | 0.7014 | 70.14% |
| CYP2C8 inhibition | - | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | - | 0.7839 | 78.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7131 | 71.31% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6627 | 66.27% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.8572 | 85.72% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5713 | 57.13% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | - | 0.4814 | 48.14% |
| Androgen receptor binding | - | 0.5184 | 51.84% |
| Thyroid receptor binding | + | 0.5899 | 58.99% |
| Glucocorticoid receptor binding | - | 0.4828 | 48.28% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | - | 0.6106 | 61.06% |
| Honey bee toxicity | - | 0.7337 | 73.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6466 | 64.66% |
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 | 98.14% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.58% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.41% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.50% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.30% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.20% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.90% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.50% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.05% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.70% | 98.75% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 85.33% | 98.57% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.16% | 92.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.19% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.22% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.84% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.73% | 93.56% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 82.03% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.09% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.90% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.86% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49818157 |
| LOTUS | LTS0145922 |
| wikiData | Q77137951 |