Stereinone H
| Internal ID | 768b67ea-b872-4b48-bc1c-318a8eaa8d6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enyl] acetate |
| SMILES (Canonical) | CC(=CCCC(COC(=O)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC[C@@H](COC(=O)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C |
| InChI | InChI=1S/C32H50O3/c1-21(2)10-9-11-23(20-35-22(3)33)24-14-18-32(8)26-12-13-27-29(4,5)28(34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27H,9,11-20H2,1-8H3/t23-,24+,27-,30+,31+,32-/m0/s1 |
| InChI Key | JMJRRJKSACNMHZ-SRTSFBJASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 8.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7481 | 74.81% |
| OATP1B3 inhibitior | + | 0.8504 | 85.04% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | - | 0.6294 | 62.94% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.9343 | 93.43% |
| CYP2C8 inhibition | + | 0.4775 | 47.75% |
| CYP inhibitory promiscuity | - | 0.6569 | 65.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4957 | 49.57% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.5668 | 56.68% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7197 | 71.97% |
| skin sensitisation | - | 0.6803 | 68.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | III | 0.8248 | 82.48% |
| Estrogen receptor binding | + | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.7430 | 74.30% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | + | 0.6730 | 67.30% |
| PPAR gamma | + | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.61% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.26% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.05% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.30% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.34% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.62% | 98.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.38% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.17% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684313 |
| LOTUS | LTS0015967 |
| wikiData | Q105131470 |