Securiterpenoside
| Internal ID | c5b65da9-d62b-4e5b-b243-52a505a6d843 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1 |
| InChI Key | QJALTHDWQWOLLT-ZBGLXGBJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H18O8 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 479677-95-7 |
| 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid |
| orb1991883 |
| CHEBI:189466 |
| AKOS040734872 |
| NCGC00385455-01 |
| NS00097858 |
| NCGC00385455-01_C11H18O8_4-(beta-D-Glucopyranosyloxy)-2-methylenebutanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8320 | 83.20% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8332 | 83.32% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein substrate | - | 0.9800 | 98.00% |
| CYP3A4 substrate | - | 0.5369 | 53.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.9419 | 94.19% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.8229 | 82.29% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.9119 | 91.19% |
| CYP2C8 inhibition | - | 0.8862 | 88.62% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7497 | 74.97% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8870 | 88.70% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.7824 | 78.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7404 | 74.04% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | - | 0.8143 | 81.43% |
| skin sensitisation | - | 0.8200 | 82.00% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4805 | 48.05% |
| Acute Oral Toxicity (c) | III | 0.4456 | 44.56% |
| Estrogen receptor binding | - | 0.6042 | 60.42% |
| Androgen receptor binding | - | 0.6778 | 67.78% |
| Thyroid receptor binding | - | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | - | 0.5910 | 59.10% |
| Aromatase binding | - | 0.6126 | 61.26% |
| PPAR gamma | + | 0.6073 | 60.73% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6137 | 61.37% |
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 | 92.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.26% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.24% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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