7,7A-Diepicoprinastatin
| Internal ID | 2aae168c-452b-4431-a549-766287901520 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2S,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3/t12-,13-,14+/m0/s1 |
| InChI Key | XUXXDJLUAMCRLH-MELADBBJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL1172015 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6560 | 65.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5158 | 51.58% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6663 | 66.63% |
| BSEP inhibitior | - | 0.8898 | 88.98% |
| P-glycoprotein inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein substrate | - | 0.8648 | 86.48% |
| CYP3A4 substrate | + | 0.5476 | 54.76% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7194 | 71.94% |
| CYP3A4 inhibition | - | 0.7687 | 76.87% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.7371 | 73.71% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.6491 | 64.91% |
| CYP2C8 inhibition | - | 0.7431 | 74.31% |
| CYP inhibitory promiscuity | - | 0.5933 | 59.33% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.4807 | 48.07% |
| Skin irritation | - | 0.7024 | 70.24% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5951 | 59.51% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | - | 0.6415 | 64.15% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.6607 | 66.07% |
| Estrogen receptor binding | - | 0.7788 | 77.88% |
| Androgen receptor binding | - | 0.5282 | 52.82% |
| Thyroid receptor binding | - | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | - | 0.4873 | 48.73% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.8131 | 81.31% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.92% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.43% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.68% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.55% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.58% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.73% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.08% | 99.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.48% | 96.95% |
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 | 49798954 |
| LOTUS | LTS0055362 |
| wikiData | Q105342711 |