4-bromo-1,4a-dimethyl-7-methylidene-8-propan-2-yl-3,4,5,6,8,9,10,12a-octahydro-2H-benzo[10]annulen-1-ol
| Internal ID | b358deb4-e472-4b77-8752-d9d1cbeecdaf |
| 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]annulen-1-ol |
| SMILES (Canonical) | CC(C)C1CCC=CC2C(CCC1=C)(C(CCC2(C)O)Br)C |
| SMILES (Isomeric) | CC(C)C1CCC=CC2C(CCC1=C)(C(CCC2(C)O)Br)C |
| InChI | InChI=1S/C20H33BrO/c1-14(2)16-8-6-7-9-17-19(4,12-10-15(16)3)18(21)11-13-20(17,5)22/h7,9,14,16-18,22H,3,6,8,10-13H2,1-2,4-5H3 |
| InChI Key | KKTOETZBFFCICP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33BrO |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 368.17148 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| 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]annulen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b24212a0-80d6-11ee-8581-578906e0927b.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]annulen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5535 | 55.35% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.8847 | 88.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5064 | 50.64% |
| P-glycoprotein inhibitior | - | 0.8382 | 83.82% |
| P-glycoprotein substrate | - | 0.7834 | 78.34% |
| CYP3A4 substrate | + | 0.6006 | 60.06% |
| CYP2C9 substrate | - | 0.5605 | 56.05% |
| CYP2D6 substrate | - | 0.7787 | 77.87% |
| CYP3A4 inhibition | - | 0.7420 | 74.20% |
| CYP2C9 inhibition | - | 0.6911 | 69.11% |
| CYP2C19 inhibition | - | 0.7629 | 76.29% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.7965 | 79.65% |
| CYP2C8 inhibition | - | 0.7936 | 79.36% |
| CYP inhibitory promiscuity | - | 0.8191 | 81.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8494 | 84.94% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | + | 0.5802 | 58.02% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5406 | 54.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7043 | 70.43% |
| skin sensitisation | + | 0.5406 | 54.06% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | III | 0.7921 | 79.21% |
| Estrogen receptor binding | - | 0.5730 | 57.30% |
| Androgen receptor binding | - | 0.4942 | 49.42% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | - | 0.6199 | 61.99% |
| PPAR gamma | - | 0.5839 | 58.39% |
| Honey bee toxicity | - | 0.8532 | 85.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.15% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.52% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.71% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.16% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.92% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.41% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.05% | 97.09% |
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 | 73821392 |
| LOTUS | LTS0225768 |
| wikiData | Q105142374 |