(1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
| Internal ID | 6f08f590-7341-4857-9f63-1cc543b5776d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene |
| SMILES (Canonical) | CC1=CCC2(C1C2)C(C)C |
| SMILES (Isomeric) | CC1=CCC2([C@@H]1C2)C(C)C |
| InChI | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1 |
| InChI Key | KQAZVFVOEIRWHN-YHMJZVADSA-N |
| Popularity | 0 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 | 2.80 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Bicyclo[3.1.0]hex-2-ene,4-methyl-1-(1-methylethyl)- |
![2D Structure of (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene](https://plantaedb.com/storage/docs/compounds/2023/07/alpha-thujene.jpg "2D Structure of (1R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5242 | 52.42% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7836 | 78.36% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9622 | 96.22% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8882 | 88.82% |
| P-glycoprotein inhibitior | - | 0.9732 | 97.32% |
| P-glycoprotein substrate | - | 0.8952 | 89.52% |
| CYP3A4 substrate | - | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | - | 0.7792 | 77.92% |
| CYP2C19 inhibition | - | 0.7000 | 70.00% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | - | 0.9838 | 98.38% |
| CYP inhibitory promiscuity | - | 0.6816 | 68.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6236 | 62.36% |
| Carcinogenicity (trinary) | Warning | 0.4664 | 46.64% |
| Eye corrosion | - | 0.8071 | 80.71% |
| Eye irritation | + | 0.9211 | 92.11% |
| Skin irritation | + | 0.7421 | 74.21% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5821 | 58.21% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.8484 | 84.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5339 | 53.39% |
| Nephrotoxicity | - | 0.5736 | 57.36% |
| Acute Oral Toxicity (c) | III | 0.6216 | 62.16% |
| Estrogen receptor binding | - | 0.9591 | 95.91% |
| Androgen receptor binding | - | 0.8200 | 82.00% |
| Thyroid receptor binding | - | 0.9111 | 91.11% |
| Glucocorticoid receptor binding | - | 0.9330 | 93.30% |
| Aromatase binding | - | 0.8804 | 88.04% |
| PPAR gamma | - | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 91.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.01% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.07% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.86% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 6451618 |
| NPASS | NPC207589 |
| LOTUS | LTS0261190 |
| wikiData | Q105368067 |