Stecholide A Acetate
| Internal ID | e890b664-5222-41fc-a087-23725a38cb97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,11,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O12/c1-9-10-23(34)39-19-12-18(36-15(3)31)14(2)11-22-30(29(8,42-30)26(35)40-22)25(38-17(5)33)24-27(19,6)20(37-16(4)32)13-21-28(24,7)41-21/h11,18-22,24-25H,9-10,12-13H2,1-8H3/b14-11-/t18-,19+,20+,21+,22+,24-,25+,27+,28+,29+,30-/m1/s1 |
| InChI Key | PPKNVCUKIBZBRX-YTJIZRAZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H40O12 |
| Molecular Weight | 592.60 g/mol |
| Exact Mass | 592.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL453266 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.7203 | 72.03% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6670 | 66.70% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9869 | 98.69% |
| P-glycoprotein inhibitior | + | 0.8734 | 87.34% |
| P-glycoprotein substrate | + | 0.6148 | 61.48% |
| CYP3A4 substrate | + | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.6197 | 61.97% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.8019 | 80.19% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.7175 | 71.75% |
| CYP2C8 inhibition | + | 0.6665 | 66.65% |
| CYP inhibitory promiscuity | - | 0.7298 | 72.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5678 | 56.78% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.8729 | 87.29% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4543 | 45.43% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | - | 0.7869 | 78.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6211 | 62.11% |
| Acute Oral Toxicity (c) | III | 0.3898 | 38.98% |
| Estrogen receptor binding | + | 0.8399 | 83.99% |
| Androgen receptor binding | + | 0.6772 | 67.72% |
| Thyroid receptor binding | + | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.7412 | 74.12% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 98.35% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.61% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.11% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.21% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.78% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.65% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.41% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.17% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.56% | 94.80% |
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 | 44575464 |
| LOTUS | LTS0161134 |
| wikiData | Q105212936 |