12S-Hydroxy-Bromosphaerol
| Internal ID | c9c9c8a0-a39b-4e2c-b42e-a53dec338354 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (1S,3S,4S,4aS,4bS,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-4,10a-dimethyl-8-propan-2-yl-2,3,4a,4b,7,8,9,10-octahydro-1H-phenanthrene-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32Br2O2/c1-12(2)13-6-5-7-14-17-18(3,8-9-20(13,14)11-21)15(22)10-16(23)19(17,4)24/h5,7,12-17,23-24H,6,8-11H2,1-4H3/t13-,14-,15-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | XQZDHNLVPFXQTQ-KKVUZGIASA-N |
| Popularity | 3 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 | 4.90 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL604941 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.5916 | 59.16% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8572 | 85.72% |
| P-glycoprotein inhibitior | - | 0.8615 | 86.15% |
| P-glycoprotein substrate | - | 0.6357 | 63.57% |
| CYP3A4 substrate | + | 0.6437 | 64.37% |
| CYP2C9 substrate | - | 0.7753 | 77.53% |
| CYP2D6 substrate | - | 0.7810 | 78.10% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.7926 | 79.26% |
| CYP2C19 inhibition | - | 0.7257 | 72.57% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | - | 0.8240 | 82.40% |
| CYP inhibitory promiscuity | - | 0.8230 | 82.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8459 | 84.59% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5880 | 58.80% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7048 | 70.48% |
| skin sensitisation | - | 0.6146 | 61.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.7210 | 72.10% |
| Estrogen receptor binding | + | 0.6525 | 65.25% |
| Androgen receptor binding | + | 0.5333 | 53.33% |
| Thyroid receptor binding | + | 0.6761 | 67.61% |
| Glucocorticoid receptor binding | + | 0.6022 | 60.22% |
| Aromatase binding | - | 0.5267 | 52.67% |
| PPAR gamma | - | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 98.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.53% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.19% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.47% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.43% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.99% | 100.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.86% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.34% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.32% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.76% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46232317 |
| LOTUS | LTS0091569 |
| wikiData | Q105340234 |