Hebevinoside X
| Internal ID | 6fe4ab31-c607-42be-859f-63e0f5710fd5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3 |
| InChI Key | RVSNXISMZROFAY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H70O12 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.48672766 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7419 | 74.19% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7465 | 74.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8011 | 80.11% |
| OATP1B3 inhibitior | + | 0.8165 | 81.65% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4779 | 47.79% |
| P-glycoprotein inhibitior | + | 0.7750 | 77.50% |
| P-glycoprotein substrate | + | 0.5397 | 53.97% |
| CYP3A4 substrate | + | 0.7255 | 72.55% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.9530 | 95.30% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.9078 | 90.78% |
| CYP2C8 inhibition | + | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9141 | 91.41% |
| Skin irritation | - | 0.6241 | 62.41% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7877 | 78.77% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7497 | 74.97% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9340 | 93.40% |
| Acute Oral Toxicity (c) | III | 0.4844 | 48.44% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | - | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.6219 | 62.19% |
| Aromatase binding | + | 0.6460 | 64.60% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.6398 | 63.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 | 99.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.53% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.48% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.43% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.90% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.56% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.17% | 92.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.02% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.61% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.38% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.35% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.86% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.68% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.60% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.36% | 92.50% |
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 | 73818219 |
| LOTUS | LTS0147921 |
| wikiData | Q105246285 |