Bicyclo[2.2.1]heptane, 1,3,3-trimethyl-, (1S,4R)-
| Internal ID | 49b1090d-f44b-4319-b592-22eac10f8c73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptane |
| SMILES (Canonical) | CC1(CC2(CCC1C2)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](C1)C(C2)(C)C |
| InChI | InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3/t8-,10+/m1/s1 |
| InChI Key | HINAOCRDJFBYGD-SCZZXKLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18 |
| Molecular Weight | 138.25 g/mol |
| Exact Mass | 138.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| DTXSID10446692 |
| 821016-68-6 |
| (-)-1,3,3-trimethyl-bicyclo[2.2.1]heptane |
| (1S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptane |
![2D Structure of Bicyclo[2.2.1]heptane, 1,3,3-trimethyl-, (1S,4R)-](https://plantaedb.com/storage/docs/compounds/2023/07/bicyclo221heptane-133-trimethyl-1s4r-.jpg "2D Structure of Bicyclo[2.2.1]heptane, 1,3,3-trimethyl-, (1S,4R)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8249 | 82.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9675 | 96.75% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | - | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7731 | 77.31% |
| CYP3A4 inhibition | - | 0.9533 | 95.33% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.9280 | 92.80% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.9119 | 91.19% |
| CYP2C8 inhibition | - | 0.9637 | 96.37% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5267 | 52.67% |
| Eye corrosion | + | 0.5746 | 57.46% |
| Eye irritation | + | 0.9771 | 97.71% |
| Skin irritation | + | 0.6353 | 63.53% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6564 | 65.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5781 | 57.81% |
| skin sensitisation | + | 0.8708 | 87.08% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5789 | 57.89% |
| Nephrotoxicity | + | 0.6198 | 61.98% |
| Acute Oral Toxicity (c) | IV | 0.7279 | 72.79% |
| Estrogen receptor binding | - | 0.8843 | 88.43% |
| Androgen receptor binding | - | 0.7519 | 75.19% |
| Thyroid receptor binding | - | 0.8688 | 86.88% |
| Glucocorticoid receptor binding | - | 0.8809 | 88.09% |
| Aromatase binding | - | 0.8884 | 88.84% |
| PPAR gamma | - | 0.8826 | 88.26% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 94.90% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 92.45% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.75% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.52% | 94.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.69% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.33% | 91.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.69% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.75% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.47% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.03% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.06% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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