(1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-6-hydroperoxy-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4-diol
| Internal ID | 1a8cc4b4-466d-40a3-86f9-18383e6309a5 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (1S,3S,4S,4aS,6S,8S,8aS,10aS)-1-bromo-8a-(bromomethyl)-6-hydroperoxy-4,10a-dimethyl-8-propan-2-yl-2,3,4a,6,7,8,9,10-octahydro-1H-phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C)C1CC(C=C2C1(CCC3(C2C(C(CC3Br)O)(C)O)C)CBr)OO |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@@H](C=C2[C@@]1(CC[C@]3([C@H]2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr)OO |
| InChI | InChI=1S/C20H32Br2O4/c1-11(2)13-7-12(26-25)8-14-17-18(3,5-6-20(13,14)10-21)15(22)9-16(23)19(17,4)24/h8,11-13,15-17,23-25H,5-7,9-10H2,1-4H3/t12-,13-,15-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | BDSVYFLMKBMVBZ-OQXMJJEBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32Br2O4 |
| Molecular Weight | 496.30 g/mol |
| Exact Mass | 496.06469 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.6118 | 61.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein substrate | - | 0.5771 | 57.71% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | - | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.7763 | 77.63% |
| CYP3A4 inhibition | - | 0.7077 | 70.77% |
| CYP2C9 inhibition | - | 0.7701 | 77.01% |
| CYP2C19 inhibition | - | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.8192 | 81.92% |
| CYP2C8 inhibition | - | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.7936 | 79.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7964 | 79.64% |
| Carcinogenicity (trinary) | Non-required | 0.6352 | 63.52% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.6150 | 61.50% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5096 | 50.96% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6372 | 63.72% |
| skin sensitisation | - | 0.7651 | 76.51% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8873 | 88.73% |
| Acute Oral Toxicity (c) | III | 0.6306 | 63.06% |
| Estrogen receptor binding | + | 0.5625 | 56.25% |
| Androgen receptor binding | + | 0.6405 | 64.05% |
| Thyroid receptor binding | + | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | - | 0.4664 | 46.64% |
| Aromatase binding | + | 0.5478 | 54.78% |
| PPAR gamma | - | 0.5567 | 55.67% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.39% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.52% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.95% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.63% | 96.38% |
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 | 44578743 |
| LOTUS | LTS0124373 |
| wikiData | Q104924663 |