Tenuifolene
| Internal ID | d5ffbb8c-339a-427a-b12b-5211367620b7 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 1-(1,3-dimethylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22/c1-12-6-8-14(9-7-12)15(3)10-4-5-13(2)11-15/h5-6,9H,4,7-8,10-11H2,1-3H3 |
| InChI Key | FMWXCMYXQCUXMT-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.80 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL30105579 |
| FMWXCMYXQCUXMT-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.9388 | 93.88% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4587 | 45.87% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.8437 | 84.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5352 | 53.52% |
| P-glycoprotein inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein substrate | - | 0.9378 | 93.78% |
| CYP3A4 substrate | + | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.8228 | 82.28% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.5184 | 51.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4314 | 43.14% |
| Eye corrosion | - | 0.8366 | 83.66% |
| Eye irritation | + | 0.7120 | 71.20% |
| Skin irritation | - | 0.6633 | 66.33% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5198 | 51.98% |
| skin sensitisation | + | 0.7710 | 77.10% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6028 | 60.28% |
| Acute Oral Toxicity (c) | III | 0.8088 | 80.88% |
| Estrogen receptor binding | - | 0.9550 | 95.50% |
| Androgen receptor binding | - | 0.7764 | 77.64% |
| Thyroid receptor binding | - | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | - | 0.8091 | 80.91% |
| Aromatase binding | - | 0.8522 | 85.22% |
| PPAR gamma | - | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.26% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.60% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.55% | 97.25% |
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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| There are no matching plants. |
| PubChem | 11542976 |
| LOTUS | LTS0247677 |
| wikiData | Q104998116 |