(1S,4R,5R,8S,9R,10R,12S,13R,14R)-5,13-dibromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol
| Internal ID | 8a4059e9-16bb-4f79-97a6-8f5314eaa7ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,4R,5R,8S,9R,10R,12S,13R,14R)-5,13-dibromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol |
| SMILES (Canonical) | CC(C)C1C(C2CC3C1(C2)CCC4(C3C(CCC4Br)(C)O)C)Br |
| SMILES (Isomeric) | CC(C)[C@H]1[C@@H]([C@H]2C[C@H]3[C@@]1(C2)CC[C@@]4([C@@H]3[C@@](CC[C@H]4Br)(C)O)C)Br |
| InChI | InChI=1S/C20H32Br2O/c1-11(2)15-16(22)12-9-13-17-18(3,7-8-20(13,15)10-12)14(21)5-6-19(17,4)23/h11-17,23H,5-10H2,1-4H3/t12-,13+,14+,15-,16+,17+,18-,19-,20-/m0/s1 |
| InChI Key | CEVNGDRWSBSPJM-POQKFZGESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32Br2O |
| Molecular Weight | 448.30 g/mol |
| Exact Mass | 448.07994 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,8S,9R,10R,12S,13R,14R)-5,13-dibromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/778341f0-85c4-11ee-a401-bb047e5c9c0b.jpg "2D Structure of (1S,4R,5R,8S,9R,10R,12S,13R,14R)-5,13-dibromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5595 | 55.95% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5442 | 54.42% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7947 | 79.47% |
| P-glycoprotein inhibitior | - | 0.8437 | 84.37% |
| P-glycoprotein substrate | - | 0.7906 | 79.06% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | + | 0.6060 | 60.60% |
| CYP2D6 substrate | - | 0.7491 | 74.91% |
| CYP3A4 inhibition | - | 0.8994 | 89.94% |
| CYP2C9 inhibition | - | 0.6405 | 64.05% |
| CYP2C19 inhibition | - | 0.8266 | 82.66% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.7170 | 71.70% |
| CYP2C8 inhibition | - | 0.8428 | 84.28% |
| CYP inhibitory promiscuity | - | 0.8375 | 83.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8172 | 81.72% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.8409 | 84.09% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | - | 0.9004 | 90.04% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7261 | 72.61% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.5479 | 54.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5316 | 53.16% |
| Acute Oral Toxicity (c) | III | 0.7277 | 72.77% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | + | 0.7203 | 72.03% |
| Glucocorticoid receptor binding | + | 0.5833 | 58.33% |
| Aromatase binding | + | 0.6597 | 65.97% |
| PPAR gamma | - | 0.6433 | 64.33% |
| Honey bee toxicity | - | 0.7563 | 75.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.46% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.04% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.07% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.17% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.60% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.29% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.15% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.77% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.70% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.47% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.30% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.14% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.09% | 95.69% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.73% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.72% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.59% | 91.24% |
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 | 162946416 |
| LOTUS | LTS0171185 |
| wikiData | Q104956102 |