1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylcyclohexa-1,3-diene
| Internal ID | 8cc3cba4-ced3-45a8-b3b5-894369aa9dc6 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylcyclohexa-1,3-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5,7,13H,2,6,8-10H2,1,3-4H3/t13-,15+/m0/s1 |
| InChI Key | GQLZYKHWIHXWPL-DZGCQCFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22 |
| Molecular Weight | 202.33 g/mol |
| Exact Mass | 202.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylcyclohexa-1,3-diene](https://plantaedb.com/storage/docs/compounds/2023/11/1-1r2s-12-dimethyl-3-methylidenecyclopentyl-4-methylcyclohexa-13-diene.jpg "2D Structure of 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylcyclohexa-1,3-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.9504 | 95.04% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6331 | 63.31% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | - | 0.2140 | 21.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7427 | 74.27% |
| P-glycoprotein inhibitior | - | 0.9696 | 96.96% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.8159 | 81.59% |
| CYP2C8 inhibition | - | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | - | 0.6051 | 60.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Warning | 0.4682 | 46.82% |
| Eye corrosion | - | 0.8798 | 87.98% |
| Eye irritation | - | 0.7132 | 71.32% |
| Skin irritation | - | 0.5267 | 52.67% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6548 | 65.48% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6471 | 64.71% |
| skin sensitisation | + | 0.7775 | 77.75% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.8060 | 80.60% |
| Estrogen receptor binding | - | 0.9374 | 93.74% |
| Androgen receptor binding | - | 0.4886 | 48.86% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | - | 0.6204 | 62.04% |
| Aromatase binding | - | 0.7387 | 73.87% |
| PPAR gamma | - | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.8835 | 88.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.89% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.57% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.86% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425305 |
| LOTUS | LTS0259819 |
| wikiData | Q105015458 |