Resinacein T
| Internal ID | f8122034-24e3-4999-affe-e09f36083ab6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5R,7S,10S,13R,14R,15S)-3,7,15-trihydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC(CO)C1=CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CO)C1=C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O |
| InChI | InChI=1S/C25H38O5/c1-13(12-26)14-9-19(30)25(6)21-15(27)10-17-22(2,3)18(29)7-8-23(17,4)20(21)16(28)11-24(14,25)5/h9,13,15,17-19,26-27,29-30H,7-8,10-12H2,1-6H3/t13-,15+,17+,18+,19+,23+,24-,25+/m1/s1 |
| InChI Key | DWQITYXXLSIYTI-YFCUDECBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5860 | 58.60% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8382 | 83.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6894 | 68.94% |
| BSEP inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein inhibitior | - | 0.7751 | 77.51% |
| P-glycoprotein substrate | - | 0.6282 | 62.82% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9544 | 95.44% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | - | 0.7731 | 77.31% |
| CYP inhibitory promiscuity | - | 0.7972 | 79.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6386 | 63.86% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.8027 | 80.27% |
| Estrogen receptor binding | + | 0.7820 | 78.20% |
| Androgen receptor binding | + | 0.6372 | 63.72% |
| Thyroid receptor binding | + | 0.6866 | 68.66% |
| Glucocorticoid receptor binding | + | 0.7801 | 78.01% |
| Aromatase binding | + | 0.7316 | 73.16% |
| PPAR gamma | - | 0.5428 | 54.28% |
| Honey bee toxicity | - | 0.8020 | 80.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.31% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.24% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.48% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682595 |
| LOTUS | LTS0020880 |
| wikiData | Q104990697 |