Sarcotin N
| Internal ID | 98ff7007-0aff-448b-b724-227047760997 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (2R,4Z,8S,9E,11E)-2-hydroxy-15-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,8,12-trimethylpentadeca-4,9,11-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O6/c1-16(10-6-12-18(3)14-20(24)23(27)28-4)8-5-9-17(2)11-7-13-19-15-21(25)29-22(19)26/h5,8-9,12,15-16,20,22,24,26H,6-7,10-11,13-14H2,1-4H3/b8-5+,17-9+,18-12-/t16-,20-,22-/m1/s1 |
| InChI Key | CXIXHKABKDGPQF-VWAJJWHNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| CHEMBL461180 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9298 | 92.98% |
| Caco-2 | + | 0.4897 | 48.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | + | 0.7190 | 71.90% |
| P-glycoprotein substrate | + | 0.5912 | 59.12% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.5889 | 58.89% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.6117 | 61.17% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.6468 | 64.68% |
| CYP2C8 inhibition | - | 0.6778 | 67.78% |
| CYP inhibitory promiscuity | - | 0.9296 | 92.96% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6737 | 67.37% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.6137 | 61.37% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7109 | 71.09% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4527 | 45.27% |
| Acute Oral Toxicity (c) | II | 0.3894 | 38.94% |
| Estrogen receptor binding | - | 0.4917 | 49.17% |
| Androgen receptor binding | + | 0.5449 | 54.49% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.7572 | 75.72% |
| Aromatase binding | - | 0.4888 | 48.88% |
| PPAR gamma | + | 0.6367 | 63.67% |
| Honey bee toxicity | - | 0.7546 | 75.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.60% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.27% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.85% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.80% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.71% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.71% | 96.47% |
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 | 10024319 |
| LOTUS | LTS0015153 |
| wikiData | Q104971876 |