(1R,3S,4S,6R,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
| Internal ID | 168883a4-6467-45d3-a2f4-13192c853b23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1R,3S,4S,6R,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol |
| SMILES (Canonical) | CC1(C23CC(C(CC2OC1(C(C4C3(O4)C)O)Br)(C)Cl)Br)C |
| SMILES (Isomeric) | C[C@@]1(C[C@@H]2[C@]3(C[C@@H]1Br)[C@]4([C@H](O4)[C@H]([C@@](C3(C)C)(O2)Br)O)C)Cl |
| InChI | InChI=1S/C15H21Br2ClO3/c1-11(2)14-5-7(16)12(3,18)6-8(14)20-15(11,17)9(19)10-13(14,4)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8+,9+,10+,12-,13+,14-,15-/m0/s1 |
| InChI Key | GQTRVJJQEJXMFF-WFSONGJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21Br2ClO3 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 443.95255 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S,6R,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b0f91440-869f-11ee-aed4-51729f74e0bb.jpg "2D Structure of (1R,3S,4S,6R,8S,9R,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5943 | 59.43% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7789 | 77.89% |
| P-glycoprotein inhibitior | - | 0.8598 | 85.98% |
| P-glycoprotein substrate | - | 0.8474 | 84.74% |
| CYP3A4 substrate | + | 0.5908 | 59.08% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8033 | 80.33% |
| CYP3A4 inhibition | - | 0.8851 | 88.51% |
| CYP2C9 inhibition | - | 0.7115 | 71.15% |
| CYP2C19 inhibition | - | 0.6964 | 69.64% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7493 | 74.93% |
| CYP2C8 inhibition | - | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.7482 | 74.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7556 | 75.56% |
| Carcinogenicity (trinary) | Danger | 0.4428 | 44.28% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.8683 | 86.83% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6960 | 69.60% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7008 | 70.08% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7783 | 77.83% |
| Acute Oral Toxicity (c) | III | 0.4223 | 42.23% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.6597 | 65.97% |
| Thyroid receptor binding | + | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | + | 0.6123 | 61.23% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | - | 0.4949 | 49.49% |
| Honey bee toxicity | - | 0.7803 | 78.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.32% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.04% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.31% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.68% | 83.57% |
| CHEMBL240 | Q12809 | HERG | 81.05% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.47% | 85.11% |
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 | 12304724 |
| LOTUS | LTS0052774 |
| wikiData | Q105015577 |