Stemphol C
| Internal ID | abc5284d-680e-4ddc-b797-ea0d347fbcc6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-(3-butyl-2,4-dihydroxy-6-pentylphenyl)-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CCCCCC1=CC(=C(C(=C1C2C(C(C(C(O2)C)O)O)O)O)CCCC)O |
| SMILES (Isomeric) | CCCCCC1=CC(=C(C(=C1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O)CCCC)O |
| InChI | InChI=1S/C21H34O6/c1-4-6-8-9-13-11-15(22)14(10-7-5-2)18(24)16(13)21-20(26)19(25)17(23)12(3)27-21/h11-12,17,19-26H,4-10H2,1-3H3/t12-,17-,19+,20-,21+/m1/s1 |
| InChI Key | BXDSSSHSCHNSBQ-VBDUKTTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| (2S,3R,4S,5S,6R)-2-(3-butyl-2,4-dihydroxy-6-pentylphenyl)-6-methyloxane-3,4,5-triol |
| RefChem:185525 |
| (2S,3R,4R,5R,6R)-2-(3-butyl-2,4-dihydroxy-6-pentylphenyl)-6-methyloxane-3,4,5-triol |
| CHEBI:226257 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7854 | 78.54% |
| Caco-2 | - | 0.5897 | 58.97% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7274 | 72.74% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.7885 | 78.85% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7344 | 73.44% |
| P-glycoprotein inhibitior | - | 0.7603 | 76.03% |
| P-glycoprotein substrate | - | 0.6650 | 66.50% |
| CYP3A4 substrate | + | 0.5543 | 55.43% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.6808 | 68.08% |
| CYP3A4 inhibition | - | 0.5229 | 52.29% |
| CYP2C9 inhibition | - | 0.5406 | 54.06% |
| CYP2C19 inhibition | - | 0.5908 | 59.08% |
| CYP2D6 inhibition | - | 0.8258 | 82.58% |
| CYP1A2 inhibition | - | 0.5154 | 51.54% |
| CYP2C8 inhibition | + | 0.5113 | 51.13% |
| CYP inhibitory promiscuity | + | 0.6237 | 62.37% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7118 | 71.18% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7258 | 72.58% |
| Skin corrosion | - | 0.8208 | 82.08% |
| Ames mutagenesis | - | 0.6219 | 62.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4758 | 47.58% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.7282 | 72.82% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8796 | 87.96% |
| Acute Oral Toxicity (c) | III | 0.6328 | 63.28% |
| Estrogen receptor binding | + | 0.6056 | 60.56% |
| Androgen receptor binding | + | 0.5304 | 53.04% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.5810 | 58.10% |
| Aromatase binding | - | 0.5440 | 54.40% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.9544 | 95.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6860 | 68.60% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.17% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.04% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.77% | 96.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.36% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.14% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.84% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.98% | 94.80% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.87% | 96.37% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.68% | 86.00% |
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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| There are no matching plants. |
| PubChem | 139589437 |
| LOTUS | LTS0041083 |
| wikiData | Q104947877 |