4-bromo-1,4a-dimethyl-7-methylidene-8-propan-2-yl-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulene-1,2-diol
| Internal ID | 0f37b581-7c86-439a-be26-e87351404778 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4-bromo-1,4a-dimethyl-7-methylidene-8-propan-2-yl-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulene-1,2-diol |
| SMILES (Canonical) | CC(C)C1CCC=CC2C(CCC1=C)(C(CC(C2(C)O)O)Br)C |
| SMILES (Isomeric) | CC(C)C1CCC=CC2C(CCC1=C)(C(CC(C2(C)O)O)Br)C |
| InChI | InChI=1S/C20H33BrO2/c1-13(2)15-8-6-7-9-16-19(4,11-10-14(15)3)17(21)12-18(22)20(16,5)23/h7,9,13,15-18,22-23H,3,6,8,10-12H2,1-2,4-5H3 |
| InChI Key | OSFHGDFNIHPDBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33BrO2 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 384.16639 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-bromo-1,4a-dimethyl-7-methylidene-8-propan-2-yl-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0fcee1e0-8153-11ee-9c25-530edf21617e.jpg "2D Structure of 4-bromo-1,4a-dimethyl-7-methylidene-8-propan-2-yl-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.5121 | 51.21% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5716 | 57.16% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5538 | 55.38% |
| P-glycoprotein inhibitior | - | 0.8600 | 86.00% |
| P-glycoprotein substrate | - | 0.6571 | 65.71% |
| CYP3A4 substrate | + | 0.6376 | 63.76% |
| CYP2C9 substrate | - | 0.7753 | 77.53% |
| CYP2D6 substrate | - | 0.7810 | 78.10% |
| CYP3A4 inhibition | - | 0.7506 | 75.06% |
| CYP2C9 inhibition | - | 0.7661 | 76.61% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.7832 | 78.32% |
| CYP2C8 inhibition | - | 0.7624 | 76.24% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8582 | 85.82% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9847 | 98.47% |
| Skin irritation | - | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4688 | 46.88% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6702 | 67.02% |
| skin sensitisation | - | 0.5665 | 56.65% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | - | 0.5674 | 56.74% |
| Androgen receptor binding | + | 0.5376 | 53.76% |
| Thyroid receptor binding | + | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | + | 0.7046 | 70.46% |
| Aromatase binding | - | 0.5316 | 53.16% |
| PPAR gamma | - | 0.5576 | 55.76% |
| Honey bee toxicity | - | 0.7712 | 77.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 95.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.08% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.52% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.63% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.16% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.99% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
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 | 75180457 |
| LOTUS | LTS0146466 |
| wikiData | Q105198848 |