bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
| Internal ID | 6b62c9eb-d3be-41e4-a1ba-59b3f3120c8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | bromo-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one |
| SMILES (Canonical) | CC1C(C(=O)C(C23C1(CC(C2=C)CC3)C)C)Br |
| SMILES (Isomeric) | CC1C(C(=O)C(C23C1(CC(C2=C)CC3)C)C)Br |
| InChI | InChI=1S/C15H21BrO/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12H,1,5-7H2,2-4H3 |
| InChI Key | XZRLMXNBJHJEMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrO |
| Molecular Weight | 297.23 g/mol |
| Exact Mass | 296.07758 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7838 | 78.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5951 | 59.51% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.8742 | 87.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8507 | 85.07% |
| P-glycoprotein inhibitior | - | 0.8731 | 87.31% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.6091 | 60.91% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.7466 | 74.66% |
| CYP2C8 inhibition | - | 0.8967 | 89.67% |
| CYP inhibitory promiscuity | - | 0.6886 | 68.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8991 | 89.91% |
| Carcinogenicity (trinary) | Non-required | 0.4672 | 46.72% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.6390 | 63.90% |
| Skin irritation | - | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6679 | 66.79% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.6144 | 61.44% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | III | 0.6784 | 67.84% |
| Estrogen receptor binding | - | 0.6455 | 64.55% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | - | 0.6805 | 68.05% |
| Glucocorticoid receptor binding | - | 0.6665 | 66.65% |
| Aromatase binding | - | 0.6724 | 67.24% |
| PPAR gamma | - | 0.7422 | 74.22% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.57% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.76% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.48% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.65% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.32% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.10% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.02% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.33% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.28% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.34% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.99% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.22% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.04% | 99.23% |
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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| PubChem | 14487886 |
| LOTUS | LTS0118784 |
| wikiData | Q105345126 |