(1S,1aS,2R,5S,5aS,6aS)-5-bromo-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-2-ol
| Internal ID | 45cd3869-eb97-4539-a95c-9fccb0c05284 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1S,1aS,2R,5S,5aS,6aS)-5-bromo-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,17H,5-7H2,1-4H3/t9-,10-,11-,12-,13?,14+,15+/m0/s1 |
| InChI Key | JIDXTBJRBDRLBV-FEUWEGDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H25BrO |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 300.10888 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,1aS,2R,5S,5aS,6aS)-5-bromo-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/576bf990-853d-11ee-bea9-f9bcc3fb33d5.jpg "2D Structure of (1S,1aS,2R,5S,5aS,6aS)-5-bromo-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.5458 | 54.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8732 | 87.32% |
| P-glycoprotein inhibitior | - | 0.9119 | 91.19% |
| P-glycoprotein substrate | - | 0.8636 | 86.36% |
| CYP3A4 substrate | + | 0.5765 | 57.65% |
| CYP2C9 substrate | - | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.7395 | 73.95% |
| CYP3A4 inhibition | - | 0.8562 | 85.62% |
| CYP2C9 inhibition | - | 0.5705 | 57.05% |
| CYP2C19 inhibition | - | 0.7706 | 77.06% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.6610 | 66.10% |
| CYP2C8 inhibition | - | 0.9404 | 94.04% |
| CYP inhibitory promiscuity | - | 0.8138 | 81.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8172 | 81.72% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.6328 | 63.28% |
| Skin irritation | + | 0.5365 | 53.65% |
| Skin corrosion | - | 0.9029 | 90.29% |
| Ames mutagenesis | - | 0.6253 | 62.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6949 | 69.49% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6120 | 61.20% |
| skin sensitisation | - | 0.5722 | 57.22% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5052 | 50.52% |
| Acute Oral Toxicity (c) | III | 0.6892 | 68.92% |
| Estrogen receptor binding | - | 0.5841 | 58.41% |
| Androgen receptor binding | - | 0.4844 | 48.44% |
| Thyroid receptor binding | + | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | - | 0.5362 | 53.62% |
| Aromatase binding | - | 0.6698 | 66.98% |
| PPAR gamma | - | 0.7722 | 77.22% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.76% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.42% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.42% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 84.36% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.75% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.41% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.34% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.23% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
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 | 21776802 |
| LOTUS | LTS0052662 |
| wikiData | Q105128940 |