(+)-3-(Z)-bromomethylidene-10beta-bromo-beta-chamigrene
| Internal ID | 25ab43e6-495d-44ef-bd01-527d8b6b246d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (4R,6S,9Z)-4-bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene |
| SMILES (Canonical) | CC1(C(CCC(=C)C12CCC(=CBr)C=C2)Br)C |
| SMILES (Isomeric) | CC1([C@@H](CCC(=C)[C@@]12CC/C(=C/Br)/C=C2)Br)C |
| InChI | InChI=1S/C15H20Br2/c1-11-4-5-13(17)14(2,3)15(11)8-6-12(10-16)7-9-15/h6,8,10,13H,1,4-5,7,9H2,2-3H3/b12-10+/t13-,15-/m1/s1 |
| InChI Key | TZEMMCWTQQXORZ-ZYICGEMBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20Br2 |
| Molecular Weight | 360.13 g/mol |
| Exact Mass | 359.99113 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (+)-3-(Z)-bromomethylidene-10beta-bromo-beta-chamigrene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.8377 | 83.77% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7166 | 71.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.8662 | 86.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7148 | 71.48% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.8955 | 89.55% |
| CYP3A4 substrate | + | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8825 | 88.25% |
| CYP2C9 inhibition | - | 0.6858 | 68.58% |
| CYP2C19 inhibition | - | 0.6521 | 65.21% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.7878 | 78.78% |
| CYP2C8 inhibition | - | 0.8286 | 82.86% |
| CYP inhibitory promiscuity | - | 0.5990 | 59.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7313 | 73.13% |
| Carcinogenicity (trinary) | Non-required | 0.5821 | 58.21% |
| Eye corrosion | - | 0.9023 | 90.23% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | - | 0.7397 | 73.97% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6746 | 67.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | + | 0.6842 | 68.42% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6664 | 66.64% |
| Nephrotoxicity | - | 0.5654 | 56.54% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | - | 0.7118 | 71.18% |
| Androgen receptor binding | + | 0.5690 | 56.90% |
| Thyroid receptor binding | - | 0.7211 | 72.11% |
| Glucocorticoid receptor binding | - | 0.5481 | 54.81% |
| Aromatase binding | + | 0.5234 | 52.34% |
| PPAR gamma | - | 0.6298 | 62.98% |
| Honey bee toxicity | - | 0.7942 | 79.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.28% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 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 | 11760166 |
| LOTUS | LTS0192909 |
| wikiData | Q105159265 |