Neohancoside B
| Internal ID | f4c20433-88c0-4380-9a8a-862b22f47ec9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)CO |
| SMILES (Isomeric) | C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/CO |
| InChI | InChI=1S/C21H36O11/c1-4-21(3,7-5-6-11(2)8-22)32-20-18(28)16(26)15(25)13(31-20)10-30-19-17(27)14(24)12(23)9-29-19/h4,6,12-20,22-28H,1,5,7-10H2,2-3H3/b11-6+ |
| InChI Key | DPZKDTYWRPFLJI-IZZDOVSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O11 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| 146763-56-6 |
| 2-[(6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| beta-D-Glucopyranoside, 1-ethenyl-6-hydroxy-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7053 | 70.53% |
| Caco-2 | - | 0.8357 | 83.57% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7681 | 76.81% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6569 | 65.69% |
| BSEP inhibitior | - | 0.6567 | 65.67% |
| P-glycoprotein inhibitior | - | 0.7001 | 70.01% |
| P-glycoprotein substrate | - | 0.7226 | 72.26% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.8863 | 88.63% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8965 | 89.65% |
| CYP2C8 inhibition | - | 0.6354 | 63.54% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7072 | 70.72% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.6809 | 68.09% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7349 | 73.49% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5799 | 57.99% |
| skin sensitisation | - | 0.8717 | 87.17% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.5465 | 54.65% |
| Androgen receptor binding | - | 0.6277 | 62.77% |
| Thyroid receptor binding | - | 0.4901 | 49.01% |
| Glucocorticoid receptor binding | - | 0.4698 | 46.98% |
| Aromatase binding | + | 0.7211 | 72.11% |
| PPAR gamma | + | 0.5937 | 59.37% |
| Honey bee toxicity | - | 0.6840 | 68.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 97.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.64% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.95% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.63% | 96.61% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 85.78% | 97.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.83% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.69% | 97.36% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.10% | 80.33% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.36% | 98.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.33% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.31% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.12% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.45% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.00% | 82.50% |
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 | 6438795 |
| LOTUS | LTS0105756 |
| wikiData | Q104986801 |