Hebevinoside IV
| Internal ID | 2b467d9c-9134-45d4-86e9-f1b67b3c27c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[16-hydroxy-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-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)OC)C)C)C)O |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)OC)C)C)C)O |
| InChI | InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3 |
| InChI Key | AKDNVAKNWZMAKY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C36H60O7 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8786 | 87.86% |
| Caco-2 | - | 0.8000 | 80.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7725 | 77.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein inhibitior | + | 0.7642 | 76.42% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.9072 | 90.72% |
| CYP2C9 inhibition | - | 0.7976 | 79.76% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | + | 0.4814 | 48.14% |
| CYP inhibitory promiscuity | - | 0.8949 | 89.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6845 | 68.45% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9288 | 92.88% |
| Skin irritation | - | 0.5760 | 57.60% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7787 | 77.87% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6906 | 69.06% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9197 | 91.97% |
| Acute Oral Toxicity (c) | III | 0.4107 | 41.07% |
| Estrogen receptor binding | + | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | - | 0.5208 | 52.08% |
| Glucocorticoid receptor binding | + | 0.7080 | 70.80% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9468 | 94.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.12% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.02% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.81% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.96% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.81% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.56% | 85.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.06% | 95.92% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.08% | 94.78% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.27% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.23% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.22% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.23% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53463127 |
| LOTUS | LTS0185545 |
| wikiData | Q104913567 |