Longifolene-I2
| Internal ID | fc110645-857d-4d83-81b6-4aa78d3d44cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 2,3-dimethyl-7-prop-1-en-2-yltricyclo[5.2.1.03,8]decane |
| SMILES (Canonical) | CC1C2CC3C1(CCCC3(C2)C(=C)C)C |
| SMILES (Isomeric) | CC1C2CC3C1(CCCC3(C2)C(=C)C)C |
| InChI | InChI=1S/C15H24/c1-10(2)15-7-5-6-14(4)11(3)12(9-15)8-13(14)15/h11-13H,1,5-9H2,2-4H3 |
| InChI Key | JUHRSPWNQHCFEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| JUHRSPWNQHCFEL-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8486 | 84.86% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.8190 | 81.90% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8759 | 87.59% |
| P-glycoprotein inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein substrate | - | 0.8224 | 82.24% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 0.7834 | 78.34% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.7341 | 73.41% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.6230 | 62.30% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4518 | 45.18% |
| Eye corrosion | - | 0.9598 | 95.98% |
| Eye irritation | + | 0.7723 | 77.23% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5967 | 59.67% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8079 | 80.79% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.7598 | 75.98% |
| Estrogen receptor binding | - | 0.8357 | 83.57% |
| Androgen receptor binding | - | 0.5170 | 51.70% |
| Thyroid receptor binding | - | 0.7723 | 77.23% |
| Glucocorticoid receptor binding | - | 0.6264 | 62.64% |
| Aromatase binding | - | 0.6824 | 68.24% |
| PPAR gamma | - | 0.8039 | 80.39% |
| Honey bee toxicity | - | 0.7763 | 77.63% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.56% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.56% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.12% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.46% | 93.04% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.14% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.39% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.58% | 97.93% |
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