Stecholide L
| Internal ID | 7b5fd28b-21d8-4c41-8ecb-0d845323fd2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,5R,8S,9Z,12R,13R,14R,15R,16S,17S,19R)-2,13,15-triacetyloxy-16-hydroxy-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/C28H36O13/c1-11-9-16(35-12(2)29)20(36-13(3)30)25(6)19(26(7)22(40-26)18(33)21(25)37-14(4)31)23(38-15(5)32)28-17(10-11)39-24(34)27(28,8)41-28/h10,16-23,33H,9H2,1-8H3/b11-10-/t16-,17+,18+,19-,20+,21+,22+,23-,25+,26-,27+,28+/m1/s1 |
| InChI Key | DIGVSJFMGOZLCV-UHVPBUHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H36O13 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL505771 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.7343 | 73.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.8719 | 87.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein substrate | - | 0.5658 | 56.58% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5185 | 51.85% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8736 | 87.36% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.8760 | 87.60% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.8550 | 85.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4679 | 46.79% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.6355 | 63.55% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6044 | 60.44% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5145 | 51.45% |
| skin sensitisation | - | 0.7236 | 72.36% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8006 | 80.06% |
| Acute Oral Toxicity (c) | III | 0.3035 | 30.35% |
| Estrogen receptor binding | + | 0.7703 | 77.03% |
| Androgen receptor binding | + | 0.6795 | 67.95% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.7191 | 71.91% |
| Aromatase binding | + | 0.6767 | 67.67% |
| PPAR gamma | + | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.7881 | 78.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9277 | 92.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.45% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.95% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.25% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.01% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.60% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584462 |
| LOTUS | LTS0252336 |
| wikiData | Q104981330 |