Camporidine A
| Internal ID | a6e1f2b2-b4ae-4a2a-86e5-e482caf5240d |
| Taxonomy | Organoheterocyclic compounds > Epoxypiperidines |
| IUPAC Name | (E)-4-[(1S,3R,4S,7S)-4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene]but-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25NO3/c1-2-3-4-5-7-13-12-19-15-11-10-14(8-6-9-16(20)21)18(15)17(13)22-18/h6,8-11,13,15,17,19H,2-5,7,12H2,1H3,(H,20,21)/b9-6+,14-8?/t13-,15-,17+,18-/m0/s1 |
| InChI Key | IVHGKKQKWPIHDE-XSJMJMTMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H25NO3 |
| Molecular Weight | 303.40 g/mol |
| Exact Mass | 303.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 61.90 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (E)-4-[(1S,3R,4S,7S)-4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene]but-2-enoic acid |
| (E)-4-((1S,3R,4S,7S)-4-hexyl-2-oxa-6-azatricyclo(5.3.0.01,3)dec-8-en-10-ylidene)but-2-enoic acid |
| RefChem:123157 |
| CHEBI:223472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.7139 | 71.39% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4807 | 48.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein inhibitior | - | 0.8511 | 85.11% |
| P-glycoprotein substrate | - | 0.5288 | 52.88% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.9380 | 93.80% |
| CYP2C9 inhibition | - | 0.6814 | 68.14% |
| CYP2C19 inhibition | - | 0.6972 | 69.72% |
| CYP2D6 inhibition | - | 0.8698 | 86.98% |
| CYP1A2 inhibition | - | 0.6897 | 68.97% |
| CYP2C8 inhibition | - | 0.5850 | 58.50% |
| CYP inhibitory promiscuity | - | 0.6925 | 69.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9806 | 98.06% |
| Skin irritation | - | 0.7333 | 73.33% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4029 | 40.29% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5406 | 54.06% |
| skin sensitisation | - | 0.7457 | 74.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.5835 | 58.35% |
| Estrogen receptor binding | + | 0.7780 | 77.80% |
| Androgen receptor binding | - | 0.5643 | 56.43% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.4853 | 48.53% |
| Aromatase binding | + | 0.6940 | 69.40% |
| PPAR gamma | + | 0.5931 | 59.31% |
| Honey bee toxicity | - | 0.9535 | 95.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7215 | 72.15% |
| Fish aquatic toxicity | + | 0.8745 | 87.45% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.20% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.03% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.72% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.20% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.34% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.70% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.63% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.59% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.40% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.30% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720859 |
| LOTUS | LTS0085064 |
| wikiData | Q105121047 |