Stearyl-glutinopallal
| Internal ID | 5300ee07-b56f-42b6-aa56-411846500c47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1R,4R,7R,8R)-11-octadecanoyloxy-5-propan-2-ylidene-2,12-dioxapentacyclo[8.3.0.01,3.04,7.08,10]tridecane-8-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(35)39-31-33-22-32(33,30(36)37-4)26-21-25(24(2)3)28(26)29-34(33,40-29)23-38-31/h26,28-29,31H,5-23H2,1-4H3/t26-,28+,29?,31?,32+,33?,34-/m1/s1 |
| InChI Key | XQOYYEYKUFVOEK-DPGLPURQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O6 |
| Molecular Weight | 558.80 g/mol |
| Exact Mass | 558.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| methyl (1R,4R,7R,8R)-11-octadecanoyloxy-5-propan-2-ylidene-2,12-dioxapentacyclo[8.3.0.01,3.04,7.08,10]tridecane-8-carboxylate |
| methyl (1R,4R,7R,8R)-11-octadecanoyloxy-5-propan-2-ylidene-2,12-dioxapentacyclo(8.3.0.01,3.04,7.08,10)tridecane-8-carboxylate |
| RefChem:185430 |
| CHEBI:198240 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7150 | 71.50% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.6399 | 63.99% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.6392 | 63.92% |
| CYP2C19 inhibition | - | 0.7353 | 73.53% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.7402 | 74.02% |
| CYP2C8 inhibition | + | 0.5153 | 51.53% |
| CYP inhibitory promiscuity | - | 0.8259 | 82.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8569 | 85.69% |
| Skin irritation | - | 0.7100 | 71.00% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5797 | 57.97% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5458 | 54.58% |
| skin sensitisation | - | 0.7852 | 78.52% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | III | 0.5115 | 51.15% |
| Estrogen receptor binding | + | 0.7613 | 76.13% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | - | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.5795 | 57.95% |
| Aromatase binding | + | 0.5418 | 54.18% |
| PPAR gamma | + | 0.5598 | 55.98% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7989 | 79.89% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 99.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.96% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.19% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.91% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.84% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.04% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.31% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.68% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.09% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.05% | 89.63% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.86% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.02% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.41% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.22% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.71% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.54% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
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 | 139583313 |
| LOTUS | LTS0061027 |
| wikiData | Q75058966 |