Amarosterol B
| Internal ID | d04c3c44-02d9-406b-857a-b34f562119b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1E,2S,5R,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadeca-1(17),11-dien-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26-,27-,29+/m1/s1 |
| InChI Key | HKYYLANUJNZBFK-ALKTZWCPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 13,14-seco-stigmasta-9(11),14-dien-3alpha-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6897 | 68.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4543 | 45.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9869 | 98.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6951 | 69.51% |
| P-glycoprotein inhibitior | - | 0.4635 | 46.35% |
| P-glycoprotein substrate | + | 0.6369 | 63.69% |
| CYP3A4 substrate | + | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.7147 | 71.47% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.7171 | 71.71% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | - | 0.5603 | 56.03% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | + | 0.5272 | 52.72% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5133 | 51.33% |
| skin sensitisation | + | 0.6324 | 63.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | III | 0.7608 | 76.08% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.6413 | 64.13% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | - | 0.5448 | 54.48% |
| PPAR gamma | + | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.7456 | 74.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 95.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.48% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.44% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.66% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.42% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.68% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.07% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.94% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.92% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.63% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.58% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.96% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.04% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163184362 |
| LOTUS | LTS0033028 |
| wikiData | Q105030019 |