(6S,9Z)-9-(bromomethylidene)-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-3-one
| Internal ID | 9e889c50-6877-463d-9c0a-56d323e3087b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (6S,9Z)-9-(bromomethylidene)-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-3-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C12CCC(=CBr)C=C2)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@@]12CC/C(=C/Br)/C=C2)(C)C |
| InChI | InChI=1S/C15H19BrO/c1-11-8-13(17)9-14(2,3)15(11)6-4-12(10-16)5-7-15/h4,6,8,10H,5,7,9H2,1-3H3/b12-10+/t15-/m0/s1 |
| InChI Key | ONNLDYKYSQQJJI-PABFRNLHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6S,9Z)-9-(bromomethylidene)-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s9z-9-bromomethylidene-155-trimethylspiro55undeca-110-dien-3-one.jpg "2D Structure of (6S,9Z)-9-(bromomethylidene)-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8608 | 86.08% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5048 | 50.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.8842 | 88.42% |
| CYP3A4 substrate | + | 0.6006 | 60.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8468 | 84.68% |
| CYP2C9 inhibition | - | 0.7269 | 72.69% |
| CYP2C19 inhibition | - | 0.7240 | 72.40% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.8672 | 86.72% |
| CYP2C8 inhibition | - | 0.9149 | 91.49% |
| CYP inhibitory promiscuity | - | 0.8908 | 89.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8234 | 82.34% |
| Carcinogenicity (trinary) | Non-required | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9361 | 93.61% |
| Eye irritation | - | 0.8139 | 81.39% |
| Skin irritation | + | 0.5921 | 59.21% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5998 | 59.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | + | 0.7964 | 79.64% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5078 | 50.78% |
| Acute Oral Toxicity (c) | III | 0.6791 | 67.91% |
| Estrogen receptor binding | - | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.6290 | 62.90% |
| Thyroid receptor binding | - | 0.7994 | 79.94% |
| Glucocorticoid receptor binding | - | 0.6326 | 63.26% |
| Aromatase binding | - | 0.5704 | 57.04% |
| PPAR gamma | - | 0.6124 | 61.24% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.21% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.03% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.66% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.26% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 88.27% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.27% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.36% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.78% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101792047 |
| LOTUS | LTS0039469 |
| wikiData | Q105194972 |