(22S, 23R)-12alpha,14alpha,23alpha-trihydroxy-16,22-epoxy-ergosta-4,8-dien-3,11-dione
| Internal ID | a5d45bc0-0691-4325-8318-5427f756453d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | (2R,4S,6R,7S,9S,10R)-2,10-dihydroxy-6-[(1R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),17-diene-11,16-dione |
| SMILES (Canonical) | CC1C2C(CC3(C2(C(C(=O)C4=C3CCC5=CC(=O)CCC54C)O)C)O)OC1C(C(C)C(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@@H]2C1[C@]3([C@H](C(=O)C4=C([C@@]3(C2)O)CCC5=CC(=O)CCC54C)O)C)[C@@H](C(C)C(C)C)O |
| InChI | InChI=1S/C28H40O6/c1-13(2)14(3)22(30)24-15(4)20-19(34-24)12-28(33)18-8-7-16-11-17(29)9-10-26(16,5)21(18)23(31)25(32)27(20,28)6/h11,13-15,19-20,22,24-25,30,32-33H,7-10,12H2,1-6H3/t14?,15-,19-,20?,22+,24+,25-,26?,27-,28+/m0/s1 |
| InChI Key | RUGSRIDIQLXNGJ-XUQHJVKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.6134 | 61.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7564 | 75.64% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6083 | 60.83% |
| BSEP inhibitior | + | 0.7771 | 77.71% |
| P-glycoprotein inhibitior | - | 0.5380 | 53.80% |
| P-glycoprotein substrate | + | 0.5647 | 56.47% |
| CYP3A4 substrate | + | 0.6879 | 68.79% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.6820 | 68.20% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8111 | 81.11% |
| CYP2C8 inhibition | - | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | - | 0.8695 | 86.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5053 | 50.53% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | + | 0.5940 | 59.40% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6209 | 62.09% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5302 | 53.02% |
| Acute Oral Toxicity (c) | I | 0.4579 | 45.79% |
| Estrogen receptor binding | + | 0.7017 | 70.17% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | + | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.6540 | 65.40% |
| PPAR gamma | + | 0.5420 | 54.20% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.32% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.79% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.98% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.37% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.16% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.95% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.95% | 93.40% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.95% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.38% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.53% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
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 | 146684457 |
| LOTUS | LTS0036706 |
| wikiData | Q105245609 |