16-Deoxycucurbitacin B
| Internal ID | baaf7b1e-695e-4cc3-b3a7-49054c5152b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O7/c1-18(33)39-27(2,3)14-13-24(35)32(9,38)23-12-15-29(6)22-11-10-19-20(16-21(34)26(37)28(19,4)5)31(22,8)25(36)17-30(23,29)7/h10,13-14,20-23,34,38H,11-12,15-17H2,1-9H3/b14-13+/t20-,21+,22+,23+,29+,30-,31+,32-/m1/s1 |
| InChI Key | BXYMOPHDFDLMEA-LTFRKHHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| [(E,6R)-6-Hydroxy-6-[(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6902 | 69.02% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8864 | 88.64% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8361 | 83.61% |
| OATP1B3 inhibitior | - | 0.3815 | 38.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6103 | 61.03% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.7310 | 73.10% |
| P-glycoprotein substrate | - | 0.5483 | 54.83% |
| CYP3A4 substrate | + | 0.7207 | 72.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9083 | 90.83% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.8973 | 89.73% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8418 | 84.18% |
| CYP2C8 inhibition | + | 0.6081 | 60.81% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | + | 0.6980 | 69.80% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4779 | 47.79% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7243 | 72.43% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5407 | 54.07% |
| Acute Oral Toxicity (c) | IV | 0.4345 | 43.45% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.7610 | 76.10% |
| PPAR gamma | + | 0.6024 | 60.24% |
| Honey bee toxicity | - | 0.7328 | 73.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 96.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.28% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.69% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.28% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.35% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.61% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.46% | 96.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.22% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.53% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.43% | 92.94% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.56% | 98.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.10% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16099539 |
| LOTUS | LTS0154528 |
| wikiData | Q77483669 |