Irpeksolactin C
| Internal ID | 2595d7a4-86dd-4128-9341-1502a834b7be |
| 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 | (2R)-2-[(5R,10S,13R,14R,15R,16S,17R)-15,16-dihydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O5/c1-17(2)18(3)9-10-19(27(35)36)24-25(33)26(34)31(8)21-11-12-22-28(4,5)23(32)14-15-29(22,6)20(21)13-16-30(24,31)7/h11,13,17,19,22,24-26,33-34H,3,9-10,12,14-16H2,1-2,4-8H3,(H,35,36)/t19-,22+,24+,25+,26+,29-,30-,31-/m1/s1 |
| InChI Key | GEAOVZUTHMXBFG-FEGZTTCSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.8128 | 81.28% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | - | 0.4927 | 49.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein substrate | - | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.8695 | 86.95% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9234 | 92.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7168 | 71.68% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | + | 0.6273 | 62.73% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5823 | 58.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6709 | 67.09% |
| skin sensitisation | - | 0.7185 | 71.85% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7643 | 76.43% |
| Acute Oral Toxicity (c) | III | 0.5430 | 54.30% |
| Estrogen receptor binding | + | 0.6625 | 66.25% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.7649 | 76.49% |
| Aromatase binding | + | 0.7084 | 70.84% |
| PPAR gamma | + | 0.5389 | 53.89% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.16% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.94% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682390 |
| LOTUS | LTS0041269 |
| wikiData | Q105007063 |