Linckoside C
| Internal ID | d820f368-23a1-4377-9479-abaf01b8d689 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5S,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O14/c1-19(2)23(21(4)16-52-37-34(49)30(45)26(43)17-53-37)9-8-20(3)29-32(47)33(48)36-40(29,6)13-11-28-39(5)12-10-22(14-24(39)25(42)15-41(28,36)50)55-38-35(51-7)31(46)27(44)18-54-38/h14,19-23,25-38,42-50H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1 |
| InChI Key | XAHVHHZPUHYSQI-PZBLFFEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H70O14 |
| Molecular Weight | 787.00 g/mol |
| Exact Mass | 786.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| RefChem:924780 |
| 3-O-(2-O-methyl-beta-D-xylopyranosyl)-29-O-(beta-D-xylopyranosyl)-28S-methyl-stigmasta-4-ene-3beta,6beta,8,15alpha,16beta,28-hexaol |
| 752260-49-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7907 | 79.07% |
| Caco-2 | - | 0.8811 | 88.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7638 | 76.38% |
| OATP2B1 inhibitior | - | 0.8724 | 87.24% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.8653 | 86.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein inhibitior | + | 0.7371 | 73.71% |
| P-glycoprotein substrate | + | 0.6796 | 67.96% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9641 | 96.41% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.9097 | 90.97% |
| CYP2C8 inhibition | + | 0.6250 | 62.50% |
| CYP inhibitory promiscuity | - | 0.9444 | 94.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.6156 | 61.56% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7291 | 72.91% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6442 | 64.42% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8303 | 83.03% |
| Acute Oral Toxicity (c) | III | 0.4203 | 42.03% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.6239 | 62.39% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | + | 0.7365 | 73.65% |
| Honey bee toxicity | - | 0.7043 | 70.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9221 | 92.21% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.58% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.70% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.28% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.40% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.90% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.96% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.48% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.35% | 97.28% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.06% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 81.39% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.89% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21589286 |
| LOTUS | LTS0255161 |
| wikiData | Q105323936 |