2-[2-Hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
| Internal ID | 5e31be6f-1f77-4d04-a0af-20150d63f342 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | 2-[2-hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H78O16/c1-23-19-24(2)44(9,50)59-36(23)31-20-32(56-35-14-13-30(52-10)28(6)55-35)41(57-31)43(8)16-15-33(58-43)42(7)17-18-45(62-42)21-29(47)25(3)37(60-45)26(4)38-40(54-12)39(53-11)27(5)46(51,61-38)22-34(48)49/h23-33,35-41,47,50-51H,13-22H2,1-12H3,(H,48,49) |
| InChI Key | WXGIIUXDDORBHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O16 |
| Molecular Weight | 887.10 g/mol |
| Exact Mass | 886.52898640 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[2-Hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3e84f440-853e-11ee-98a0-7f1569826336.jpg "2D Structure of 2-[2-Hydroxy-6-[1-[7-hydroxy-2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-(5-methoxy-6-methyloxan-2-yl)oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7993 | 79.93% |
| Caco-2 | - | 0.8729 | 87.29% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7334 | 73.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.8136 | 81.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7850 | 78.50% |
| P-glycoprotein inhibitior | + | 0.7716 | 77.16% |
| P-glycoprotein substrate | + | 0.8065 | 80.65% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | - | 0.8561 | 85.61% |
| CYP2C19 inhibition | - | 0.8986 | 89.86% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9383 | 93.83% |
| CYP2C8 inhibition | + | 0.6813 | 68.13% |
| CYP inhibitory promiscuity | - | 0.9304 | 93.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.6007 | 60.07% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6602 | 66.02% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8942 | 89.42% |
| Acute Oral Toxicity (c) | I | 0.6882 | 68.82% |
| Estrogen receptor binding | + | 0.7424 | 74.24% |
| Androgen receptor binding | + | 0.7253 | 72.53% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | + | 0.8761 | 87.61% |
| Aromatase binding | + | 0.6227 | 62.27% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.6620 | 66.20% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.8561 | 85.61% |
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 | 99.57% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 99.36% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.92% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.92% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.95% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.57% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.83% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.41% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.47% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.19% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.71% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.96% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.72% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.57% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.22% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.20% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.13% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.28% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.78% | 91.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.31% | 93.10% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.24% | 97.31% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.17% | 97.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.01% | 96.25% |
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 | 162959557 |
| LOTUS | LTS0151379 |
| wikiData | Q104200715 |