4-bromo-3,6-dimethyl-1-propan-2-yl-1a,2,3,4,5,6b-hexahydro-1H-cyclopropa[g]inden-3a-ol
| Internal ID | 393ef0eb-1e80-4a2a-8915-118ec6be45f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-3,6-dimethyl-1-propan-2-yl-1a,2,3,4,5,6b-hexahydro-1H-cyclopropa[g]inden-3a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23BrO/c1-7(2)12-10-6-9(4)15(17)11(16)5-8(3)14(15)13(10)12/h7,9-13,17H,5-6H2,1-4H3 |
| InChI Key | LRULYWUDVRTEBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23BrO |
| Molecular Weight | 299.25 g/mol |
| Exact Mass | 298.09323 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-bromo-3,6-dimethyl-1-propan-2-yl-1a,2,3,4,5,6b-hexahydro-1H-cyclopropa[g]inden-3a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-36-dimethyl-1-propan-2-yl-1a23456b-hexahydro-1h-cyclopropaginden-3a-ol.jpg "2D Structure of 4-bromo-3,6-dimethyl-1-propan-2-yl-1a,2,3,4,5,6b-hexahydro-1H-cyclopropa[g]inden-3a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5561 | 55.61% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9519 | 95.19% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7133 | 71.33% |
| P-glycoprotein inhibitior | - | 0.8715 | 87.15% |
| P-glycoprotein substrate | - | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7402 | 74.02% |
| CYP3A4 inhibition | - | 0.6300 | 63.00% |
| CYP2C9 inhibition | - | 0.5572 | 55.72% |
| CYP2C19 inhibition | - | 0.6626 | 66.26% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.6961 | 69.61% |
| CYP2C8 inhibition | - | 0.9467 | 94.67% |
| CYP inhibitory promiscuity | - | 0.5101 | 51.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8077 | 80.77% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | + | 0.5374 | 53.74% |
| Skin irritation | - | 0.5312 | 53.12% |
| Skin corrosion | - | 0.8863 | 88.63% |
| Ames mutagenesis | - | 0.6974 | 69.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5678 | 56.78% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.5664 | 56.64% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5189 | 51.89% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | - | 0.5707 | 57.07% |
| Androgen receptor binding | - | 0.5702 | 57.02% |
| Thyroid receptor binding | + | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | - | 0.5863 | 58.63% |
| Aromatase binding | - | 0.7477 | 74.77% |
| PPAR gamma | - | 0.7723 | 77.23% |
| Honey bee toxicity | - | 0.7311 | 73.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5462 | 54.62% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.43% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.78% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.88% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.44% | 92.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.02% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.21% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837031 |
| LOTUS | LTS0015506 |
| wikiData | Q105156332 |