3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-(4-O-acetyl)-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside
| Internal ID | ee7a45ea-2f5f-447d-8d7c-e81f47ff6c7b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [6-[[3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3 |
| InChI Key | AMBFYXVSRGPNHQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C46H74O14 |
| Molecular Weight | 851.10 g/mol |
| Exact Mass | 850.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| DTXSID001101528 |
| 101365-07-5 |
| 3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-(4-O-acetyl)-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside |
| I(2)-D-Glucopyranoside, (3I(2),7I(2),9I(2),10I+/-,16I(2))-3-[(4-O-acetyl-I(2)-D-xylopyranosyl)oxy]-7-methoxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8006 | 80.06% |
| Caco-2 | - | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8739 | 87.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7874 | 78.74% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | + | 0.7732 | 77.32% |
| P-glycoprotein substrate | + | 0.6017 | 60.17% |
| CYP3A4 substrate | + | 0.7360 | 73.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.9526 | 95.26% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.9053 | 90.53% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.9016 | 90.16% |
| CYP2C8 inhibition | + | 0.6823 | 68.23% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.6085 | 60.85% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6681 | 66.81% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7124 | 71.24% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9520 | 95.20% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.7338 | 73.38% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7865 | 78.65% |
| Aromatase binding | + | 0.6345 | 63.45% |
| PPAR gamma | + | 0.8048 | 80.48% |
| Honey bee toxicity | - | 0.6353 | 63.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.80% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.07% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.97% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.55% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.11% | 96.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.08% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.82% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.01% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.17% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.34% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.32% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.86% | 91.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.47% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.30% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.00% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73818216 |
| LOTUS | LTS0186559 |
| wikiData | Q103816235 |