(1R,2R)-1-ethenyl-2-[(1E,3E)-hexa-1,3-dienyl]cyclopropane
| Internal ID | 30def404-c51b-467c-b97c-d4fc1d51f473 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins |
| IUPAC Name | trans-(1R,2R)-1-ethenyl-2-[(1E,3E)-hexa-1,3-dienyl]cyclopropane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16/c1-3-5-6-7-8-11-9-10(11)4-2/h4-8,10-11H,2-3,9H2,1H3/b6-5+,8-7+/t10-,11-/m0/s1 |
| InChI Key | IUJUNEVKAIOLIM-LDQMQQEESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H16 |
| Molecular Weight | 148.24 g/mol |
| Exact Mass | 148.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R)-1-ethenyl-2-[(1E,3E)-hexa-1,3-dienyl]cyclopropane](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r-1-ethenyl-2-1e3e-hexa-13-dienylcyclopropane.jpg "2D Structure of (1R,2R)-1-ethenyl-2-[(1E,3E)-hexa-1,3-dienyl]cyclopropane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.8292 | 82.92% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.8676 | 86.76% |
| CYP3A4 substrate | - | 0.5836 | 58.36% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9517 | 95.17% |
| CYP2C9 inhibition | - | 0.8348 | 83.48% |
| CYP2C19 inhibition | - | 0.7653 | 76.53% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.6412 | 64.12% |
| CYP2C8 inhibition | - | 0.9162 | 91.62% |
| CYP inhibitory promiscuity | - | 0.6049 | 60.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Warning | 0.4925 | 49.25% |
| Eye corrosion | + | 0.9605 | 96.05% |
| Eye irritation | + | 0.6092 | 60.92% |
| Skin irritation | + | 0.7896 | 78.96% |
| Skin corrosion | - | 0.7615 | 76.15% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5613 | 56.13% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | + | 0.9338 | 93.38% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5857 | 58.57% |
| Acute Oral Toxicity (c) | III | 0.5450 | 54.50% |
| Estrogen receptor binding | - | 0.9112 | 91.12% |
| Androgen receptor binding | - | 0.7920 | 79.20% |
| Thyroid receptor binding | - | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | - | 0.6597 | 65.97% |
| Aromatase binding | - | 0.8700 | 87.00% |
| PPAR gamma | - | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.6991 | 69.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 | 92.07% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.95% | 95.93% |
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 | 12491368 |
| LOTUS | LTS0209535 |
| wikiData | Q104391523 |