Furanoelemene
| Internal ID | 40e21823-cbd5-43ff-8f13-33a678891a27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran |
| SMILES (Canonical) | CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C |
| SMILES (Isomeric) | CC1=COC2=C1C[C@H]([C@](C2)(C)C=C)C(=C)C |
| InChI | InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m0/s1 |
| InChI Key | HICAMHOOTMOHPA-DZGCQCFKSA-N |
| Popularity | 61 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 17910-09-7 |
| Furanoelemene |
| DTXSID901317734 |
| (5S,6S)-6-Ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran |
| 6alpha-Vinyl-4,5,6,7-tetrahydro-3,6-dimethyl-5beta-(1-methylvinyl)benzofuran |
| 120520-43-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5823 | 58.23% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4470 | 44.70% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7795 | 77.95% |
| P-glycoprotein inhibitior | - | 0.9174 | 91.74% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.5310 | 53.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6610 | 66.10% |
| CYP3A4 inhibition | - | 0.6271 | 62.71% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | + | 0.6377 | 63.77% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | + | 0.6992 | 69.92% |
| CYP2C8 inhibition | - | 0.7731 | 77.31% |
| CYP inhibitory promiscuity | + | 0.7161 | 71.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4388 | 43.88% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | - | 0.5244 | 52.44% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3668 | 36.68% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6964 | 69.64% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | - | 0.8672 | 86.72% |
| Androgen receptor binding | + | 0.5626 | 56.26% |
| Thyroid receptor binding | - | 0.6605 | 66.05% |
| Glucocorticoid receptor binding | - | 0.6492 | 64.92% |
| Aromatase binding | - | 0.6810 | 68.10% |
| PPAR gamma | + | 0.6174 | 61.74% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 97.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.31% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.32% | 89.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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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| PubChem | 12305300 |
| NPASS | NPC247452 |
| LOTUS | LTS0228821 |
| wikiData | Q105028748 |