1-Formamido-abeo-pupukeanane
| Internal ID | 8fb20d46-d57b-4261-9557-525e2d45cad3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | N-[(1S,2R,5S,6S,8R,9S)-1,5-dimethyl-9-propan-2-yl-5-tricyclo[4.4.0.02,8]decanyl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO/c1-10(2)12-8-15(3)13-5-6-16(4,17-9-18)14(15)7-11(12)13/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13-,14+,15+,16+/m1/s1 |
| InChI Key | PDLPLWDSKGNXJE-IBPCWRJOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H27NO |
| Molecular Weight | 249.39 g/mol |
| Exact Mass | 249.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL3087825 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6773 | 67.73% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7302 | 73.02% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | - | 0.8359 | 83.59% |
| P-glycoprotein substrate | - | 0.7312 | 73.12% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.6129 | 61.29% |
| CYP2C19 inhibition | - | 0.5684 | 56.84% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.9210 | 92.10% |
| CYP2C8 inhibition | - | 0.8260 | 82.60% |
| CYP inhibitory promiscuity | + | 0.5083 | 50.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6494 | 64.94% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7162 | 71.62% |
| Skin corrosion | - | 0.8507 | 85.07% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7017 | 70.17% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5978 | 59.78% |
| skin sensitisation | - | 0.8019 | 80.19% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.7184 | 71.84% |
| Estrogen receptor binding | + | 0.6160 | 61.60% |
| Androgen receptor binding | + | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | - | 0.7042 | 70.42% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | - | 0.6650 | 66.50% |
| Honey bee toxicity | - | 0.6625 | 66.25% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 97.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.99% | 95.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.91% | 95.58% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.57% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.75% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.55% | 96.38% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.29% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.94% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.50% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.42% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.21% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.12% | 97.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.64% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.61% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.06% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.63% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.22% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.87% | 96.47% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.85% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.85% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.74% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.69% | 95.93% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.41% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.06% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.03% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.42% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.06% | 95.50% |
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 | 72945679 |
| LOTUS | LTS0154461 |
| wikiData | Q105206590 |