(1S,5R)-5-[(1R,2S)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-formylcyclopropyl]cyclopent-2-ene-1,2-dicarbaldehyde
| Internal ID | 8e025f91-bf97-43d8-a101-ac4724476d19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,5R)-5-[(1R,2S)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-formylcyclopropyl]cyclopent-2-ene-1,2-dicarbaldehyde |
| SMILES (Canonical) | CC(=CCCC(=CC1CC1(C=O)C2CC=C(C2C=O)C=O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/[C@@H]1C[C@]1(C=O)[C@@H]2CC=C([C@H]2C=O)C=O)/C)C |
| InChI | InChI=1S/C20H26O3/c1-14(2)5-4-6-15(3)9-17-10-20(17,13-23)19-8-7-16(11-21)18(19)12-22/h5,7,9,11-13,17-19H,4,6,8,10H2,1-3H3/b15-9+/t17-,18-,19-,20-/m1/s1 |
| InChI Key | JJRGQMNMBLIDMV-ZWWQIMCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1S,5R)-5-[(1R,2S)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-formylcyclopropyl]cyclopent-2-ene-1,2-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/f76c5240-84e8-11ee-8316-735b7da3ddfe.jpg "2D Structure of (1S,5R)-5-[(1R,2S)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-formylcyclopropyl]cyclopent-2-ene-1,2-dicarbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6278 | 62.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6338 | 63.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8609 | 86.09% |
| P-glycoprotein inhibitior | - | 0.7614 | 76.14% |
| P-glycoprotein substrate | - | 0.6806 | 68.06% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.9495 | 94.95% |
| CYP2C9 inhibition | - | 0.7855 | 78.55% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.7612 | 76.12% |
| CYP2C8 inhibition | - | 0.7876 | 78.76% |
| CYP inhibitory promiscuity | - | 0.6692 | 66.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9309 | 93.09% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.5221 | 52.21% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3950 | 39.50% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7297 | 72.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | + | 0.6717 | 67.17% |
| Androgen receptor binding | + | 0.5815 | 58.15% |
| Thyroid receptor binding | - | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.6381 | 63.81% |
| Aromatase binding | - | 0.5264 | 52.64% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 95.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.57% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.21% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.84% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.72% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.12% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
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 | 14544074 |
| LOTUS | LTS0113002 |
| wikiData | Q104401867 |