(2S)-2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal
| Internal ID | f638c15f-34da-4b1f-b2ec-fc6db8eaf081 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (2S)-2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(9-16)13-6-7-14(2)11-4-5-12(8-11)15(13,14)3/h9-13H,4-8H2,1-3H3/t10-,11+,12-,13-,14-,15-/m1/s1 |
| InChI Key | NTBLMLGSBLTBPJ-RBTXIFOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-1r2r3r6r7s-26-dimethyl-3-tricyclo521026decanylpropanal.jpg "2D Structure of (2S)-2-[(1R,2R,3R,6R,7S)-2,6-dimethyl-3-tricyclo[5.2.1.02,6]decanyl]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8321 | 83.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6978 | 69.78% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9621 | 96.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9294 | 92.94% |
| P-glycoprotein inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein substrate | - | 0.8484 | 84.84% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7613 | 76.13% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.9180 | 91.80% |
| CYP2D6 inhibition | - | 0.9696 | 96.96% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.9107 | 91.07% |
| CYP inhibitory promiscuity | - | 0.9184 | 91.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.7841 | 78.41% |
| Eye irritation | - | 0.8423 | 84.23% |
| Skin irritation | + | 0.5803 | 58.03% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.6428 | 64.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5642 | 56.42% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6270 | 62.70% |
| skin sensitisation | + | 0.8580 | 85.80% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5368 | 53.68% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.4846 | 48.46% |
| Estrogen receptor binding | + | 0.6335 | 63.35% |
| Androgen receptor binding | - | 0.5536 | 55.36% |
| Thyroid receptor binding | - | 0.5550 | 55.50% |
| Glucocorticoid receptor binding | - | 0.7080 | 70.80% |
| Aromatase binding | - | 0.6643 | 66.43% |
| PPAR gamma | - | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.7244 | 72.44% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 95.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.93% | 93.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.77% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.41% | 82.69% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.03% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.60% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.49% | 95.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.47% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.71% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.72% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.41% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.51% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.81% | 95.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.66% | 92.98% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.65% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.53% | 96.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.42% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.91% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.16% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105278 |
| LOTUS | LTS0233846 |
| wikiData | Q105185349 |