(2R,3S,4aS,6R,10aS)-3-Bromo-6-[(1R)-3-bromo-1,2-propadien-1-yl]-2-ethenyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin
| Internal ID | 7c009529-61fe-44a6-bf1d-077a352e4955 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,3S,4aS,6R,8Z,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethenyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h2-4,7,9,11-15H,1,6,8,10H2/b4-3-/t5?,11-,12+,13-,14+,15+/m1/s1 |
| InChI Key | UEBLAIAVRZFOKE-OUMVNGFHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18Br2O2 |
| Molecular Weight | 390.11 g/mol |
| Exact Mass | 389.96531 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (2R,3S,4aS,6R,10aS)-3-Bromo-6-[(1R)-3-bromo-1,2-propadien-1-yl]-2-ethenyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin |
| 90468-74-9 |
![2D Structure of (2R,3S,4aS,6R,10aS)-3-Bromo-6-[(1R)-3-bromo-1,2-propadien-1-yl]-2-ethenyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin](https://plantaedb.com/storage/docs/compounds/2023/11/e1def790-85ef-11ee-9562-6dc9c8647f3d.jpg "2D Structure of (2R,3S,4aS,6R,10aS)-3-Bromo-6-[(1R)-3-bromo-1,2-propadien-1-yl]-2-ethenyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6209 | 62.09% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4223 | 42.23% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | - | 0.8441 | 84.41% |
| P-glycoprotein substrate | - | 0.8680 | 86.80% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.6917 | 69.17% |
| CYP3A4 inhibition | - | 0.7399 | 73.99% |
| CYP2C9 inhibition | - | 0.6972 | 69.72% |
| CYP2C19 inhibition | - | 0.5587 | 55.87% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.6551 | 65.51% |
| CYP2C8 inhibition | - | 0.6934 | 69.34% |
| CYP inhibitory promiscuity | - | 0.7290 | 72.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7568 | 75.68% |
| Carcinogenicity (trinary) | Non-required | 0.6112 | 61.12% |
| Eye corrosion | - | 0.7406 | 74.06% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | + | 0.5176 | 51.76% |
| Skin corrosion | - | 0.8636 | 86.36% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3857 | 38.57% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5837 | 58.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7433 | 74.33% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | - | 0.6387 | 63.87% |
| Androgen receptor binding | - | 0.7008 | 70.08% |
| Thyroid receptor binding | - | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.7058 | 70.58% |
| Aromatase binding | - | 0.5409 | 54.09% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.5259 | 52.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8771 | 87.71% |
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 | 88.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.06% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.51% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.57% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.99% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.06% | 97.21% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.89% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.31% | 94.45% |
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 | 16744447 |
| LOTUS | LTS0179113 |
| wikiData | Q105270767 |