Aragusterol B
| Internal ID | 595ebea1-de9d-4530-81d5-387cce02f59b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2S,5R)-2-hydroxy-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-17(22-14-18(22)2)10-13-28(4,32)25-9-8-23-21-7-6-19-15-20(30)11-12-27(19,3)24(21)16-26(31)29(23,25)5/h17-19,21-26,31-32H,6-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25-,26-,27+,28+,29+/m1/s1 |
| InChI Key | JSHYQWPIKGSRNU-QATVIFQGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL493236 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.6277 | 62.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7370 | 73.70% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6981 | 69.81% |
| P-glycoprotein inhibitior | - | 0.6037 | 60.37% |
| P-glycoprotein substrate | + | 0.6340 | 63.40% |
| CYP3A4 substrate | + | 0.7058 | 70.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7791 | 77.91% |
| CYP3A4 inhibition | - | 0.7345 | 73.45% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.9202 | 92.02% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | - | 0.7929 | 79.29% |
| CYP2C8 inhibition | - | 0.6184 | 61.84% |
| CYP inhibitory promiscuity | - | 0.8772 | 87.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | + | 0.6433 | 64.33% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4505 | 45.05% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.7048 | 70.48% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8903 | 89.03% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.6561 | 65.61% |
| Androgen receptor binding | + | 0.7678 | 76.78% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | + | 0.6413 | 64.13% |
| PPAR gamma | + | 0.5349 | 53.49% |
| Honey bee toxicity | - | 0.7205 | 72.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
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 | 98.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.79% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.55% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.07% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.15% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.11% | 85.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.24% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.54% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.29% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.31% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.17% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.27% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.83% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.30% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 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 | 44566420 |
| LOTUS | LTS0013801 |
| wikiData | Q105134364 |