7-O-methylsecologanoside
| Internal ID | b7a2b019-44cc-4e9a-911a-9965a9e12b45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O11/c1-3-7-8(4-11(19)25-2)9(15(23)24)6-26-16(7)28-17-14(22)13(21)12(20)10(5-18)27-17/h3,6-8,10,12-14,16-18,20-22H,1,4-5H2,2H3,(H,23,24)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1 |
| InChI Key | UVIHEQDHSJMULB-PEYNGXJCSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H24O11 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| orb2893455 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7180 | 71.80% |
| Caco-2 | - | 0.8834 | 88.34% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7284 | 72.84% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.7190 | 71.90% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | - | 0.8263 | 82.63% |
| P-glycoprotein substrate | - | 0.8421 | 84.21% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.9123 | 91.23% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.9157 | 91.57% |
| CYP2C8 inhibition | - | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.8946 | 89.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7762 | 77.62% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5293 | 52.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7020 | 70.20% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | - | 0.7305 | 73.05% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.5450 | 54.50% |
| Estrogen receptor binding | + | 0.5781 | 57.81% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.6010 | 60.10% |
| Aromatase binding | + | 0.5890 | 58.90% |
| PPAR gamma | + | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7606 | 76.06% |
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 | 95.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.18% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.12% | 86.92% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.62% | 93.00% |
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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| PubChem | 11729149 |
| NPASS | NPC222959 |
| LOTUS | LTS0167485 |
| wikiData | Q105279882 |