(1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
| Internal ID | b256e224-974a-44c1-8c94-9734cbe522f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane |
| SMILES (Canonical) | CC1(C2CCC(=C)C1C2)C |
| SMILES (Isomeric) | CC1([C@H]2CC1CCC2=C)C |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8?,9-/m0/s1 |
| InChI Key | WTARULDDTDQWMU-GKAPJAKFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Npc3389 |
| (1S)-(-)-beta-Pinene |
| (1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane |
| (1S,5S)-2(10)-Pinene |
| SCHEMBL1532504 |
| (1s)-6,6-dimethyl-2-methylene-bicyclo[3.1.1]heptane |
| (1S)-6,6-DIMETHYL-2-METHYLIDENEBICYCLO[3.1.1]HEPTANE |
![2D Structure of (1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane](https://plantaedb.com/storage/docs/compounds/2023/07/1s-66-dimethyl-2-methylenebicyclo311heptane.jpg "2D Structure of (1S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7184 | 71.84% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.7266 | 72.66% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.8860 | 88.60% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein substrate | - | 0.9377 | 93.77% |
| CYP3A4 substrate | - | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.8825 | 88.25% |
| CYP2C9 inhibition | - | 0.7500 | 75.00% |
| CYP2C19 inhibition | - | 0.6602 | 66.02% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | - | 0.9329 | 93.29% |
| CYP inhibitory promiscuity | - | 0.7244 | 72.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.8151 | 81.51% |
| Eye irritation | + | 0.9629 | 96.29% |
| Skin irritation | - | 0.5655 | 56.55% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5596 | 55.96% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.8274 | 82.74% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6164 | 61.64% |
| Nephrotoxicity | - | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | III | 0.8344 | 83.44% |
| Estrogen receptor binding | - | 0.9073 | 90.73% |
| Androgen receptor binding | - | 0.7446 | 74.46% |
| Thyroid receptor binding | - | 0.8613 | 86.13% |
| Glucocorticoid receptor binding | - | 0.7551 | 75.51% |
| Aromatase binding | - | 0.8957 | 89.57% |
| PPAR gamma | - | 0.8782 | 87.82% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.9600 | 96.00% |
| 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 | 91.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.01% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.56% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.19% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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