CID 60150650
| Internal ID | 6f319d39-3e87-4772-bf01-e64e4db206dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2Z,3Z,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17-,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1 |
| InChI Key | YQULWNMZEPTDEC-CWFDNVPGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H44O10 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| CHEMBL2016683 |
| CHEBI:224009 |
| (2Z,3Z,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7683 | 76.83% |
| Caco-2 | - | 0.8475 | 84.75% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6909 | 69.09% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.7830 | 78.30% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8825 | 88.25% |
| P-glycoprotein inhibitior | + | 0.7170 | 71.70% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | + | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.7303 | 73.03% |
| CYP2C9 inhibition | - | 0.6691 | 66.91% |
| CYP2C19 inhibition | - | 0.7195 | 71.95% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.7386 | 73.86% |
| CYP2C8 inhibition | + | 0.5979 | 59.79% |
| CYP inhibitory promiscuity | - | 0.7135 | 71.35% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5280 | 52.80% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7164 | 71.64% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8211 | 82.11% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.7491 | 74.91% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.6705 | 67.05% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.41% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.29% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.94% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.46% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.67% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.27% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.45% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.42% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.08% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.63% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60150650 |
| LOTUS | LTS0249191 |
| wikiData | Q77508333 |