Pgl K8
| Internal ID | 4ed60e29-cfa0-4d57-b693-c2f564f3ccfb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1 |
| InChI Key | NHXHDQFTVZUNTA-IHDDPFCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C53H90O18 |
| Molecular Weight | 1015.30 g/mol |
| Exact Mass | 1014.61271602 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7972 | 79.72% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7835 | 78.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | - | 0.2431 | 24.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9968 | 99.68% |
| P-glycoprotein inhibitior | + | 0.7476 | 74.76% |
| P-glycoprotein substrate | + | 0.6922 | 69.22% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | - | 0.9153 | 91.53% |
| CYP2C19 inhibition | - | 0.6845 | 68.45% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | + | 0.6073 | 60.73% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7136 | 71.36% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.8097 | 80.97% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8299 | 82.99% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.8326 | 83.26% |
| Androgen receptor binding | + | 0.6793 | 67.93% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.7801 | 78.01% |
| Aromatase binding | + | 0.5738 | 57.38% |
| PPAR gamma | + | 0.8049 | 80.49% |
| Honey bee toxicity | - | 0.6856 | 68.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.55% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.37% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.10% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.41% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.41% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.02% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.39% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.94% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.48% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.36% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.54% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.13% | 91.71% |
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 | 139583512 |
| LOTUS | LTS0196647 |
| wikiData | Q75063395 |