(20S,22R,25R)-Spirost-4-en-3-one
| Internal ID | fbeb6dfd-dd58-4369-bdc1-0dd7591117d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C27H40O3/c2*1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h2*13,16-17,20-24H,5-12,14-15H2,1-4H3/t2*16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m11/s1 |
| InChI Key | UJBAHHKMONELJC-AAOGHTGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H80O6 |
| Molecular Weight | 825.20 g/mol |
| Exact Mass | 824.59549027 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 11.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (20S,22R,25R)-Spirost-4-en-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6838 | 68.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.7592 | 75.92% |
| P-glycoprotein substrate | - | 0.7133 | 71.33% |
| CYP3A4 substrate | + | 0.7483 | 74.83% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8741 | 87.41% |
| CYP2C8 inhibition | - | 0.6176 | 61.76% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | - | 0.6565 | 65.65% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6648 | 66.48% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7034 | 70.34% |
| Acute Oral Toxicity (c) | III | 0.6761 | 67.61% |
| Estrogen receptor binding | + | 0.7737 | 77.37% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | + | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | + | 0.8167 | 81.67% |
| Aromatase binding | + | 0.7937 | 79.37% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.5625 | 56.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.45% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.54% | 96.43% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.33% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.40% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.37% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.82% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.65% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.40% | 92.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.22% | 94.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139084248 |
| LOTUS | LTS0095831 |
| wikiData | Q105273837 |