2,2-Dimethyl-6-vinyl-8-prenyl-2H-1-benzopyran
| Internal ID | b868ffbf-1abb-4a48-8037-bb29cea27721 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 6-ethenyl-2,2-dimethyl-8-(3-methylbut-2-enyl)chromene |
| SMILES (Canonical) | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=C)C |
| InChI | InChI=1S/C18H22O/c1-6-14-11-15(8-7-13(2)3)17-16(12-14)9-10-18(4,5)19-17/h6-7,9-12H,1,8H2,2-5H3 |
| InChI Key | IXCATFWRZYSQPS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O |
| Molecular Weight | 254.40 g/mol |
| Exact Mass | 254.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8797 | 87.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4640 | 46.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4798 | 47.98% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.7794 | 77.94% |
| CYP3A4 substrate | + | 0.5143 | 51.43% |
| CYP2C9 substrate | + | 0.5975 | 59.75% |
| CYP2D6 substrate | + | 0.4160 | 41.60% |
| CYP3A4 inhibition | - | 0.6601 | 66.01% |
| CYP2C9 inhibition | - | 0.5230 | 52.30% |
| CYP2C19 inhibition | + | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.7163 | 71.63% |
| CYP1A2 inhibition | + | 0.7627 | 76.27% |
| CYP2C8 inhibition | - | 0.7124 | 71.24% |
| CYP inhibitory promiscuity | + | 0.9132 | 91.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9413 | 94.13% |
| Eye irritation | + | 0.9129 | 91.29% |
| Skin irritation | - | 0.5560 | 55.60% |
| Skin corrosion | - | 0.8926 | 89.26% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8340 | 83.40% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | + | 0.7385 | 73.85% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5205 | 52.05% |
| Acute Oral Toxicity (c) | III | 0.7938 | 79.38% |
| Estrogen receptor binding | + | 0.8144 | 81.44% |
| Androgen receptor binding | - | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.6719 | 67.19% |
| Glucocorticoid receptor binding | - | 0.4857 | 48.57% |
| Aromatase binding | + | 0.7152 | 71.52% |
| PPAR gamma | + | 0.6516 | 65.16% |
| Honey bee toxicity | - | 0.8212 | 82.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 98.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.87% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.06% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.25% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 99.17% |
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compound!
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