(3R,3aS,4aS,6S,7S,8aR,8bS)-7-bromo-6-chloro-3,3a,6,8b-tetramethyl-2,3,4a,5,7,8-hexahydro-1H-cyclopenta[b][1]benzofuran-8a-ol
| Internal ID | 6bd3778d-4398-4e34-a7f7-e3b01d332186 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (3R,3aS,4aS,6S,7S,8aR,8bS)-7-bromo-6-chloro-3,3a,6,8b-tetramethyl-2,3,4a,5,7,8-hexahydro-1H-cyclopenta[b][1]benzofuran-8a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO2/c1-9-5-6-13(3)14(9,4)19-11-8-12(2,17)10(16)7-15(11,13)18/h9-11,18H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14+,15+/m1/s1 |
| InChI Key | YGGZBLBKCSRZKV-LHJKONGQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24BrClO2 |
| Molecular Weight | 351.70 g/mol |
| Exact Mass | 350.06482 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,4aS,6S,7S,8aR,8bS)-7-bromo-6-chloro-3,3a,6,8b-tetramethyl-2,3,4a,5,7,8-hexahydro-1H-cyclopenta[b][1]benzofuran-8a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c7c96130-823d-11ee-aceb-0f0b170b183d.jpg "2D Structure of (3R,3aS,4aS,6S,7S,8aR,8bS)-7-bromo-6-chloro-3,3a,6,8b-tetramethyl-2,3,4a,5,7,8-hexahydro-1H-cyclopenta[b][1]benzofuran-8a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6668 | 66.68% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8277 | 82.77% |
| P-glycoprotein inhibitior | - | 0.8799 | 87.99% |
| P-glycoprotein substrate | - | 0.8330 | 83.30% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8220 | 82.20% |
| CYP2C9 inhibition | - | 0.7220 | 72.20% |
| CYP2C19 inhibition | - | 0.6631 | 66.31% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.5954 | 59.54% |
| CYP2C8 inhibition | - | 0.7844 | 78.44% |
| CYP inhibitory promiscuity | - | 0.8698 | 86.98% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7082 | 70.82% |
| Carcinogenicity (trinary) | Non-required | 0.4408 | 44.08% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.5900 | 59.00% |
| Skin corrosion | - | 0.8581 | 85.81% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5218 | 52.18% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7312 | 73.12% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7468 | 74.68% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.7877 | 78.77% |
| Androgen receptor binding | + | 0.6216 | 62.16% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.5682 | 56.82% |
| Aromatase binding | + | 0.6690 | 66.90% |
| PPAR gamma | - | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.8057 | 80.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 | 92.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.15% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.75% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.65% | 96.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.89% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.35% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.34% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.23% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.43% | 95.71% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.26% | 98.57% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.14% | 95.27% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.57% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.08% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.45% | 91.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.42% | 98.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.23% | 92.88% |
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 | 10981051 |
| LOTUS | LTS0068006 |
| wikiData | Q105348079 |