Stecholide C Acetate
| Internal ID | 85547420-adf3-47cd-a22c-6cc567c08f8f |
| 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)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O12/c1-12-9-21-28(27(8,40-28)24(33)38-21)23(37-16(5)32)22-25(6,18(35-14(3)30)10-17(12)34-13(2)29)19(36-15(4)31)11-20-26(22,7)39-20/h9,17-23H,10-11H2,1-8H3/b12-9-/t17-,18+,19+,20+,21+,22-,23+,25-,26+,27+,28-/m1/s1 |
| InChI Key | IGYXPCPKEMOALW-GOSBYPIYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H36O12 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| ((1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo(12.5.0.03,5.03,8.017,19)nonadec-9-en-11-yl) acetate |
| [(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate |
| RefChem:185442 |
| CHEMBL446763 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6764 | 67.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6627 | 66.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | + | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.5942 | 59.42% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.6364 | 63.64% |
| CYP2C9 inhibition | - | 0.9337 | 93.37% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | + | 0.5570 | 55.70% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5451 | 54.51% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8457 | 84.57% |
| Skin irritation | - | 0.6295 | 62.95% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5856 | 58.56% |
| skin sensitisation | - | 0.7059 | 70.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.3532 | 35.32% |
| Estrogen receptor binding | + | 0.8407 | 84.07% |
| Androgen receptor binding | + | 0.6772 | 67.72% |
| Thyroid receptor binding | + | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | + | 0.7024 | 70.24% |
| PPAR gamma | + | 0.7920 | 79.20% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 | 97.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.97% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.13% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.50% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.97% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
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 | 44575448 |
| LOTUS | LTS0191734 |
| wikiData | Q105112867 |