Bendigole D
| Internal ID | fae5da13-d460-47cd-988e-dfc95a5be8bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1 |
| InChI Key | RIPUUOOMDLZCBV-QYVBNZPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Rel-Bendigole D |
| CHEMBL1915269 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.6306 | 63.06% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7836 | 78.36% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | - | 0.6667 | 66.67% |
| P-glycoprotein inhibitior | - | 0.5950 | 59.50% |
| P-glycoprotein substrate | - | 0.6107 | 61.07% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.9704 | 97.04% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | + | 0.5140 | 51.40% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | + | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6694 | 66.94% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4475 | 44.75% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5020 | 50.20% |
| skin sensitisation | - | 0.6622 | 66.22% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7855 | 78.55% |
| Acute Oral Toxicity (c) | III | 0.7332 | 73.32% |
| Estrogen receptor binding | + | 0.7904 | 79.04% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.7278 | 72.78% |
| Glucocorticoid receptor binding | + | 0.8386 | 83.86% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | - | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.8636 | 86.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 96.55% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.41% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.98% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.86% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.80% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.76% | 93.04% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.19% | 98.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.98% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.22% | 93.56% |
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 | 54764154 |
| LOTUS | LTS0121745 |
| wikiData | Q77563946 |