Conoideoglucoside B
| Internal ID | 5cdcc730-fb9f-4bd7-9400-a668935bbd3b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)-2-(3-methylbut-3-en-1-ynyl)phenoxy]-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | CC(=C)C#CC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)OC)O)O |
| SMILES (Isomeric) | CC(=C)C#CC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC)O)O |
| InChI | InChI=1S/C19H24O7/c1-11(2)4-6-13-8-12(9-20)5-7-14(13)25-19-17(23)16(22)18(24-3)15(10-21)26-19/h5,7-8,15-23H,1,9-10H2,2-3H3/t15-,16-,17-,18-,19-/m1/s1 |
| InChI Key | HBIYUAWDVGGKPK-FVVUREQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5699 | 56.99% |
| Caco-2 | - | 0.7538 | 75.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7180 | 71.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.7804 | 78.04% |
| P-glycoprotein substrate | - | 0.7472 | 74.72% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | + | 0.6454 | 64.54% |
| CYP2C9 inhibition | - | 0.7619 | 76.19% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.6715 | 67.15% |
| CYP2C8 inhibition | + | 0.5377 | 53.77% |
| CYP inhibitory promiscuity | + | 0.6687 | 66.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4822 | 48.22% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7055 | 70.55% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6817 | 68.17% |
| Acute Oral Toxicity (c) | III | 0.6448 | 64.48% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5218 | 52.18% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | - | 0.5464 | 54.64% |
| Aromatase binding | + | 0.5862 | 58.62% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.8884 | 88.84% |
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 | 97.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.15% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.91% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.53% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.22% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.44% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.60% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.81% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682225 |
| LOTUS | LTS0162129 |
| wikiData | Q105025318 |