(1R,4R,5S,8S)-1,7-Dimethyl-4-(1-methylethyl)bicyclo(3.2.1)oct-6-ene-6,8-dicarboxaldehyde
| Internal ID | cc5f23b4-b1fe-4a6a-904d-ed36f1c33d6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3/t11-,13+,14-,15+/m1/s1 |
| InChI Key | VQXZGZPEZBQXFZ-BEAPCOKYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 723-61-5 |
| 56S6M39J5V |
| (1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde |
| HELMINTHOSPORAL [MI] |
| SCHEMBL3125036 |
| (1R,4R,5S,8S)-1,7-DIMETHYL-4-(1-METHYLETHYL)BICYCLO(3.2.1)OCT-6-ENE-6,8-DICARBOXALDEHYDE |
| BICYCLO(3.2.1)OCT-6-ENE-6,8-DICARBOXALDEHYDE, 1,7-DIMETHYL-4-(1-METHYLETHYL)-, (1R,4R,5S,8S)- |
| Bicyclo(3.2.1)oct-6-ene-6,8-dicarboxaldehyde, 1,7-dimethyl-4-(1-methylethyl)-, (1R-(endo,anti))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7693 | 76.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4748 | 47.48% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.8625 | 86.25% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8698 | 86.98% |
| P-glycoprotein inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein substrate | - | 0.8419 | 84.19% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.9086 | 90.86% |
| CYP2C9 inhibition | - | 0.8353 | 83.53% |
| CYP2C19 inhibition | - | 0.7734 | 77.34% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.7775 | 77.75% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | - | 0.7702 | 77.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5582 | 55.82% |
| Eye corrosion | - | 0.9516 | 95.16% |
| Eye irritation | - | 0.9058 | 90.58% |
| Skin irritation | + | 0.7165 | 71.65% |
| Skin corrosion | - | 0.8931 | 89.31% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4513 | 45.13% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5521 | 55.21% |
| skin sensitisation | + | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.8276 | 82.76% |
| Estrogen receptor binding | - | 0.8080 | 80.80% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | - | 0.8749 | 87.49% |
| Aromatase binding | - | 0.8362 | 83.62% |
| PPAR gamma | - | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.8900 | 89.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.38% | 85.30% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.47% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.17% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.37% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.35% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.44% | 93.67% |
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 | 15559678 |
| LOTUS | LTS0043443 |
| wikiData | Q105291600 |