CID 135875334
| Internal ID | aa385311-d98b-4b87-9f97-f2bca136d59e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28-,29-,31+,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-/m0/s1 |
| InChI Key | FXNFULJVOQMBCW-KEMZUWMSSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C60H86O19 |
| Molecular Weight | 1111.30 g/mol |
| Exact Mass | 1110.57633051 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 103614-76-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6423 | 64.23% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8080 | 80.80% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9691 | 96.91% |
| P-glycoprotein inhibitior | + | 0.7492 | 74.92% |
| P-glycoprotein substrate | + | 0.7933 | 79.33% |
| CYP3A4 substrate | + | 0.7444 | 74.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | + | 0.7905 | 79.05% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5963 | 59.63% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7998 | 79.98% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6223 | 62.23% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7988 | 79.88% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.8485 | 84.85% |
| Androgen receptor binding | + | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | + | 0.7838 | 78.38% |
| Honey bee toxicity | - | 0.5966 | 59.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.44% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.19% | 98.03% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 94.15% | 91.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.16% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.96% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.44% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.79% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.20% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.14% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.35% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.28% | 97.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.06% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.59% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.65% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.44% | 95.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.36% | 94.66% |
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 | 135875334 |
| LOTUS | LTS0048576 |
| wikiData | Q104402180 |