[(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate
| Internal ID | 1675440f-49e3-43c2-b5c8-1a34ad7ffc84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O12/c1-9-10-22(35)40-20-11-14(2)12-21-30(29(8,42-30)27(36)41-21)26(39-18(6)33)23-15(3)13-19(34)24(37-16(4)31)28(23,7)25(20)38-17(5)32/h12-13,19-21,23-26,34H,9-11H2,1-8H3/b14-12-/t19-,20-,21+,23-,24+,25+,26-,28-,29+,30+/m1/s1 |
| InChI Key | KIJOTIHUINFJSO-CWAYRMQESA-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) | 164.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL505352 |
![2D Structure of [(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/stecholide-i.jpg "2D Structure of [(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-2,7,9-triacetyloxy-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | - | 0.7484 | 74.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7351 | 73.51% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.8783 | 87.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.8745 | 87.45% |
| P-glycoprotein substrate | + | 0.5894 | 58.94% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.8576 | 85.76% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.8158 | 81.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8142 | 81.42% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.5668 | 56.68% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5710 | 57.10% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7842 | 78.42% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6728 | 67.28% |
| Acute Oral Toxicity (c) | III | 0.4133 | 41.33% |
| Estrogen receptor binding | + | 0.7735 | 77.35% |
| Androgen receptor binding | + | 0.6895 | 68.95% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.7053 | 70.53% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 | 97.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.75% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.10% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.20% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.77% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.56% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.02% | 85.14% |
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 | 44584456 |
| LOTUS | LTS0168814 |
| wikiData | Q105141548 |