Ljqpusxpsuzloq-ubozwuapsa-
| Internal ID | b392f3a0-7aae-4bac-9486-ef48cf188a6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,5S,7Z,11S,13S,14S)-13-hydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.12,5]heptadeca-2(17),7-diene-3,9,12-trione |
| SMILES (Canonical) | CC1CC(=O)C=C(CC2C=C(C3CC(C(C1=O)(O3)O)C(=C)C)C(=O)O2)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)/C=C(\C[C@H]2C=C([C@H]3C[C@H]([C@@](C1=O)(O3)O)C(=C)C)C(=O)O2)/C |
| InChI | InChI=1S/C20H24O6/c1-10(2)16-9-17-15-8-14(25-19(15)23)6-11(3)5-13(21)7-12(4)18(22)20(16,24)26-17/h5,8,12,14,16-17,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,16-,17+,20-/m0/s1 |
| InChI Key | LJQPUSXPSUZLOQ-UBOZWUAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| InChI=1/C20H24O6/c1-10(2)16-9-17-15-8-14(25-19(15)23)6-11(3)5-13(21)7-12(4)18(22)20(16,24)26-17/h5,8,12,14,16-17,24H,1,6-7,9H2,2-4H3/b11-5-/t12-,14-,16-,17+,20-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.5306 | 53.06% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6813 | 68.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | - | 0.2132 | 21.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.6459 | 64.59% |
| P-glycoprotein substrate | - | 0.6105 | 61.05% |
| CYP3A4 substrate | + | 0.6449 | 64.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8918 | 89.18% |
| CYP3A4 inhibition | - | 0.7417 | 74.17% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.8474 | 84.74% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.6186 | 61.86% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.9652 | 96.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4696 | 46.96% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.5237 | 52.37% |
| Skin corrosion | - | 0.8934 | 89.34% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6278 | 62.78% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6868 | 68.68% |
| skin sensitisation | - | 0.7718 | 77.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7021 | 70.21% |
| Acute Oral Toxicity (c) | II | 0.3872 | 38.72% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.6442 | 64.42% |
| Thyroid receptor binding | - | 0.5090 | 50.90% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | - | 0.5340 | 53.40% |
| PPAR gamma | + | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.6812 | 68.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.78% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.50% | 97.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.39% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.18% | 91.49% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 82.09% | 92.67% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.97% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.53% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10689866 |
| LOTUS | LTS0260043 |
| wikiData | Q105152727 |