Aurantoside D
| Internal ID | 55211f98-49ef-4437-a56a-39576b0f458e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaenylidene]-1-[(2R,3R,4S,5R)-3-[(2S,3S,4S,5R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46Cl2N2O15/c1-18(38)11-10-13-20(39)12-8-6-4-3-5-7-9-14-22(42)26-28(46)21(15-25(40)44)41(34(26)51)35-33(29(47)23(43)16-52-35)56-36-32(50)30(48)24(17-53-36)55-37-31(49)27(45)19(2)54-37/h3-14,19,21,23-24,27,29-33,35-37,42-43,45,47-50H,15-17H2,1-2H3,(H2,40,44)/b4-3+,7-5+,8-6+,13-10+,14-9+,18-11-,20-12-,26-22-/t19-,21+,23-,24-,27-,29+,30-,31+,32+,33-,35-,36+,37+/m1/s1 |
| InChI Key | XRAUHYGMMDKCCH-QUXDZNTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H46Cl2N2O15 |
| Molecular Weight | 829.70 g/mol |
| Exact Mass | 828.2275242 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 14 |
| CHEMBL503398 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7211 | 72.11% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.4172 | 41.72% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | + | 0.9810 | 98.10% |
| P-glycoprotein inhibitior | + | 0.7115 | 71.15% |
| P-glycoprotein substrate | + | 0.6994 | 69.94% |
| CYP3A4 substrate | + | 0.7114 | 71.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.8034 | 80.34% |
| CYP2C19 inhibition | - | 0.7250 | 72.50% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.8939 | 89.39% |
| CYP2C8 inhibition | + | 0.6276 | 62.76% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7738 | 77.38% |
| Carcinogenicity (trinary) | Non-required | 0.4487 | 44.87% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7979 | 79.79% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5820 | 58.20% |
| skin sensitisation | - | 0.8582 | 85.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.5819 | 58.19% |
| Estrogen receptor binding | + | 0.8143 | 81.43% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | + | 0.5257 | 52.57% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.6724 | 67.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6924 | 69.24% |
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 | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.11% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.64% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.41% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.50% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.83% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.96% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.40% | 97.36% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.85% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.11% | 97.09% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.43% | 91.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54679034 |
| LOTUS | LTS0138700 |
| wikiData | Q105340304 |