(1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3-dimethyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol
| Internal ID | f06a5885-f612-44a2-bea3-e43a70bb7605 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3-dimethyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol |
| SMILES (Canonical) | CC(=CCCC1(C(CCC(C1CCC(C)(C=C)O)(C)O)Br)C)C |
| SMILES (Isomeric) | CC(=CCC[C@@]1([C@H](CC[C@@]([C@H]1CC[C@@](C)(C=C)O)(C)O)Br)C)C |
| InChI | InChI=1S/C20H35BrO2/c1-7-18(4,22)13-10-16-19(5,12-8-9-15(2)3)17(21)11-14-20(16,6)23/h7,9,16-17,22-23H,1,8,10-14H2,2-6H3/t16-,17-,18+,19-,20+/m0/s1 |
| InChI Key | YQCSNTCEUMEKDO-UHZRXMQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H35BrO2 |
| Molecular Weight | 387.40 g/mol |
| Exact Mass | 386.18204 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3-dimethyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/200e22f0-80df-11ee-be3b-577a143f26f6.jpg "2D Structure of (1R,2S,3S,4S)-4-bromo-2-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,3-dimethyl-3-(4-methylpent-3-enyl)cyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6592 | 65.92% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6720 | 67.20% |
| P-glycoprotein inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein substrate | - | 0.7674 | 76.74% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.6479 | 64.79% |
| CYP2C9 inhibition | - | 0.7090 | 70.90% |
| CYP2C19 inhibition | - | 0.7183 | 71.83% |
| CYP2D6 inhibition | - | 0.8957 | 89.57% |
| CYP1A2 inhibition | - | 0.8665 | 86.65% |
| CYP2C8 inhibition | - | 0.7095 | 70.95% |
| CYP inhibitory promiscuity | - | 0.6554 | 65.54% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.8532 | 85.32% |
| Skin irritation | - | 0.6109 | 61.09% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3698 | 36.98% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.7592 | 75.92% |
| Estrogen receptor binding | + | 0.6053 | 60.53% |
| Androgen receptor binding | - | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.5292 | 52.92% |
| Glucocorticoid receptor binding | + | 0.7563 | 75.63% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.8181 | 81.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 96.74% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.90% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.81% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.67% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.75% | 91.24% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.89% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.83% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.56% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.96% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.90% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.27% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.17% | 96.90% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.97% | 97.05% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.59% | 85.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.28% | 97.47% |
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 | 162966054 |
| LOTUS | LTS0016143 |
| wikiData | Q105352150 |