Stecholide K
| Internal ID | 35134657-69e0-4359-82de-fcf3a9d6db12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,5R,8S,9Z,12R,13R,14S,15R,16S,17S,19R)-2,13,15,16-tetraacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O14/c1-12-10-18(37-13(2)31)22(39-15(4)33)27(7)21(28(8)24(43-28)20(38-14(3)32)23(27)40-16(5)34)25(41-17(6)35)30-19(11-12)42-26(36)29(30,9)44-30/h11,18-25H,10H2,1-9H3/b12-11-/t18-,19+,20+,21-,22+,23+,24+,25-,27+,28-,29+,30+/m1/s1 |
| InChI Key | BMPAVEZYCJNGOA-JWFGVYELSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H38O14 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL503345 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.7436 | 74.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6320 | 63.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9283 | 92.83% |
| P-glycoprotein inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein substrate | - | 0.5890 | 58.90% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | + | 0.5892 | 58.92% |
| CYP2C9 inhibition | - | 0.9079 | 90.79% |
| CYP2C19 inhibition | - | 0.8101 | 81.01% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8282 | 82.82% |
| CYP2C8 inhibition | - | 0.6344 | 63.44% |
| CYP inhibitory promiscuity | - | 0.6986 | 69.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4052 | 40.52% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8629 | 86.29% |
| Skin irritation | - | 0.6626 | 66.26% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5575 | 55.75% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.6936 | 69.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7497 | 74.97% |
| Acute Oral Toxicity (c) | III | 0.4005 | 40.05% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.6844 | 68.44% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.7266 | 72.66% |
| Aromatase binding | + | 0.6768 | 67.68% |
| PPAR gamma | + | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9491 | 94.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.87% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.30% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.50% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.34% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.01% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584461 |
| LOTUS | LTS0074086 |
| wikiData | Q104938479 |