Stachyboside B
| Internal ID | 19d133be-e397-443e-960c-8098b59b63c3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O11/c1-13-5-6-20-27(2,3)25(37)18(33)9-28(20,4)29(13)8-15-17(32)7-14(16(10-30)24(15)40-29)12-38-26-23(36)22(35)21(34)19(11-31)39-26/h7,10,13,18-23,25-26,31-37H,5-6,8-9,11-12H2,1-4H3/t13-,18-,19-,20+,21-,22+,23-,25-,26+,28+,29-/m1/s1 |
| InChI Key | RBPQAJXLZIGYHF-OZRGYNMPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O11 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| CHEMBL3092715 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8350 | 83.50% |
| Caco-2 | - | 0.8508 | 85.08% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5363 | 53.63% |
| P-glycoprotein inhibitior | + | 0.5876 | 58.76% |
| P-glycoprotein substrate | - | 0.5760 | 57.60% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.8241 | 82.41% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.8537 | 85.37% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.7895 | 78.95% |
| CYP2C8 inhibition | + | 0.6863 | 68.63% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.7307 | 73.07% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8311 | 83.11% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.9214 | 92.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6665 | 66.65% |
| Acute Oral Toxicity (c) | I | 0.4172 | 41.72% |
| Estrogen receptor binding | + | 0.7854 | 78.54% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7001 | 70.01% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.6122 | 61.22% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.72% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.11% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.67% | 91.49% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.14% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.64% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.49% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.71% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.31% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.09% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.80% | 97.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.57% | 94.45% |
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 | 76309963 |
| LOTUS | LTS0080329 |
| wikiData | Q105233253 |