2S-Hydroxyisobromosphaerol
| Internal ID | 74b8b057-2294-4b59-ab3a-e931bd3f55e7 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (1S,3S,4bS,5R,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,8a-dimethyl-1-propan-2-yl-2,3,4b,6,7,8,9,10-octahydro-1H-phenanthrene-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32Br2O2/c1-12(2)14-9-13(23)10-15-17-18(3,7-8-20(14,15)11-21)16(22)5-6-19(17,4)24/h10,12-14,16-17,23-24H,5-9,11H2,1-4H3/t13-,14-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | YZPAZPZQHZGBFE-FSUCBALESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32Br2O2 |
| Molecular Weight | 464.30 g/mol |
| Exact Mass | 464.07486 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2S-Hydroxyisobromosphaerol |
| (1S,3S,4bS,5R,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,8a-dimethyl-1-propan-2-yl-2,3,4b,6,7,8,9,10-octahydro-1H-phenanthrene-3,5-diol |
| 1041649-96-0 |
| CHEMBL476352 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5870 | 58.70% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6955 | 69.55% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7337 | 73.37% |
| P-glycoprotein inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein substrate | - | 0.6057 | 60.57% |
| CYP3A4 substrate | + | 0.6503 | 65.03% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7472 | 74.72% |
| CYP3A4 inhibition | - | 0.7555 | 75.55% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.7925 | 79.25% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.8579 | 85.79% |
| CYP2C8 inhibition | - | 0.8285 | 82.85% |
| CYP inhibitory promiscuity | - | 0.6182 | 61.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8834 | 88.34% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.6183 | 61.83% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5973 | 59.73% |
| skin sensitisation | - | 0.6053 | 60.53% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8400 | 84.00% |
| Acute Oral Toxicity (c) | III | 0.7545 | 75.45% |
| Estrogen receptor binding | + | 0.6165 | 61.65% |
| Androgen receptor binding | + | 0.6212 | 62.12% |
| Thyroid receptor binding | + | 0.7023 | 70.23% |
| Glucocorticoid receptor binding | - | 0.4788 | 47.88% |
| Aromatase binding | - | 0.5143 | 51.43% |
| PPAR gamma | - | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.99% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.13% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.70% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.47% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.73% | 96.38% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.29% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
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 | 25018716 |
| LOTUS | LTS0036720 |
| wikiData | Q105369382 |