(23R,24R,25R)-23,26-epoxy-3beta,14alpha,21alpha,22alpha-tetrahydroxyergost-7-en-6-one
| Internal ID | fe5c64de-120f-4119-b035-e915c0d5a9b1 |
| 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,9R,10R,13R,14S,17S)-17-[(1R,2S)-1-[(2R,3R,4R)-3,4-dimethyloxolan-2-yl]-1,2-dihydroxypropan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O6/c1-15-14-34-23(16(15)2)24(31)27(5,32)22-8-11-28(33)19-13-21(30)20-12-17(29)6-9-25(20,3)18(19)7-10-26(22,28)4/h13,15-18,20,22-24,29,31-33H,6-12,14H2,1-5H3/t15-,16+,17-,18-,20-,22-,23+,24+,25+,26+,27-,28+/m0/s1 |
| InChI Key | FBQJWZJYUOWAOR-UBTGPEGFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5366 | 53.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8103 | 81.03% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5583 | 55.83% |
| BSEP inhibitior | + | 0.8155 | 81.55% |
| P-glycoprotein inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein substrate | + | 0.5539 | 55.39% |
| CYP3A4 substrate | + | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8663 | 86.63% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.7866 | 78.66% |
| CYP2C8 inhibition | + | 0.4540 | 45.40% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4763 | 47.63% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | + | 0.6332 | 63.32% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3633 | 36.33% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9029 | 90.29% |
| Acute Oral Toxicity (c) | III | 0.4850 | 48.50% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | - | 0.5474 | 54.74% |
| Honey bee toxicity | - | 0.7980 | 79.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 99.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.14% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.59% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.61% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.13% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.17% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.06% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.66% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.93% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.54% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.26% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.76% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.29% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.66% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
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 | 102322637 |
| LOTUS | LTS0200045 |
| wikiData | Q77491523 |