Npc61476
| Internal ID | e51059d1-e885-4f27-a0a4-ae0edc84c99e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S,4aS)-2,5-dimethyl-8-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,10-11,14H,5,7-9H2,1-4H3/t11-,14-/m0/s1 |
| InChI Key | LAUBIPMAHWWWQK-FZMZJTMJSA-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 | 4.00 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Npc61476 |
| cis-Cadina-1,4-diene |
| LAUBIPMAHWWWQK-FZMZJTMJSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9447 | 94.47% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5537 | 55.37% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8118 | 81.18% |
| P-glycoprotein inhibitior | - | 0.9315 | 93.15% |
| P-glycoprotein substrate | - | 0.7606 | 76.06% |
| CYP3A4 substrate | - | 0.5675 | 56.75% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.7071 | 70.71% |
| CYP2C19 inhibition | - | 0.6441 | 64.41% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.9130 | 91.30% |
| CYP inhibitory promiscuity | - | 0.5755 | 57.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.8793 | 87.93% |
| Eye irritation | + | 0.6432 | 64.32% |
| Skin irritation | - | 0.6267 | 62.67% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4068 | 40.68% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4687 | 46.87% |
| Acute Oral Toxicity (c) | III | 0.7138 | 71.38% |
| Estrogen receptor binding | - | 0.9712 | 97.12% |
| Androgen receptor binding | - | 0.6826 | 68.26% |
| Thyroid receptor binding | - | 0.7730 | 77.30% |
| Glucocorticoid receptor binding | - | 0.8700 | 87.00% |
| Aromatase binding | - | 0.9216 | 92.16% |
| PPAR gamma | - | 0.9064 | 90.64% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.04% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.92% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.74% | 93.31% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.66% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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