datiscoside B
| Internal ID | f042da65-788a-4f5d-a37d-137d43a4e8bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(2R,3R,5S,6S)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyl-4-oxooxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H56O12/c1-18-27(43)28(44)29(49-19(2)39)32(48-18)50-23-16-35(7)24-12-11-20-21(15-22(40)31(45)34(20,5)6)37(24,9)26(42)17-36(35,8)30(23)38(10,47)25(41)13-14-33(3,4)46/h11,13-14,18,21-24,27,29-32,40,43,45-47H,12,15-17H2,1-10H3/b14-13+/t18-,21+,22-,23+,24-,27-,29-,30-,31+,32-,35-,36+,37-,38-/m0/s1 |
| InChI Key | MOMNFNMQKGMQCR-PAZCQSAMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H56O12 |
| Molecular Weight | 704.80 g/mol |
| Exact Mass | 704.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.8459 | 84.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.8603 | 86.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | + | 0.7689 | 76.89% |
| P-glycoprotein substrate | + | 0.6461 | 64.61% |
| CYP3A4 substrate | + | 0.7344 | 73.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.6803 | 68.03% |
| CYP2C9 inhibition | - | 0.8509 | 85.09% |
| CYP2C19 inhibition | - | 0.8530 | 85.30% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8058 | 80.58% |
| CYP2C8 inhibition | + | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | + | 0.5152 | 51.52% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4714 | 47.14% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8054 | 80.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5374 | 53.74% |
| Acute Oral Toxicity (c) | I | 0.6041 | 60.41% |
| Estrogen receptor binding | + | 0.7192 | 71.92% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.7085 | 70.85% |
| PPAR gamma | + | 0.7091 | 70.91% |
| Honey bee toxicity | - | 0.5977 | 59.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 99.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.68% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.15% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.93% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.21% | 87.67% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.13% | 98.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.11% | 83.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.84% | 96.77% |
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 | 134692980 |
| LOTUS | LTS0077157 |
| wikiData | Q105168994 |