(1Z,3Z,5Z,7S)-7-methylcycloocta-1,3,5-triene
| Internal ID | c131f80e-80c9-40aa-8885-d00fa87e58bf |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | (1Z,3Z,5Z,7S)-7-methylcycloocta-1,3,5-triene |
| SMILES (Canonical) | CC1CC=CC=CC=C1 |
| SMILES (Isomeric) | C[C@H]/1C/C=C\C=C/C=C1 |
| InChI | InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h2-7,9H,8H2,1H3/b3-2-,6-4-,7-5-/t9-/m1/s1 |
| InChI Key | WJMMNEZYPXXEBJ-NTACOYQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12 |
| Molecular Weight | 120.19 g/mol |
| Exact Mass | 120.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9475 | 94.75% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6493 | 64.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9524 | 95.24% |
| CYP3A4 substrate | - | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.7898 | 78.98% |
| CYP3A4 inhibition | - | 0.9656 | 96.56% |
| CYP2C9 inhibition | - | 0.9428 | 94.28% |
| CYP2C19 inhibition | - | 0.9460 | 94.60% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.7476 | 74.76% |
| CYP2C8 inhibition | - | 0.9513 | 95.13% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5583 | 55.83% |
| Carcinogenicity (trinary) | Warning | 0.5167 | 51.67% |
| Eye corrosion | + | 0.9781 | 97.81% |
| Eye irritation | + | 0.9766 | 97.66% |
| Skin irritation | + | 0.8796 | 87.96% |
| Skin corrosion | + | 0.5291 | 52.91% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6221 | 62.21% |
| Micronuclear | - | 0.8192 | 81.92% |
| Hepatotoxicity | + | 0.7605 | 76.05% |
| skin sensitisation | + | 0.9094 | 90.94% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | - | 0.9476 | 94.76% |
| Androgen receptor binding | - | 0.7371 | 73.71% |
| Thyroid receptor binding | - | 0.8903 | 89.03% |
| Glucocorticoid receptor binding | - | 0.8601 | 86.01% |
| Aromatase binding | - | 0.8732 | 87.32% |
| PPAR gamma | - | 0.9248 | 92.48% |
| Honey bee toxicity | - | 0.6855 | 68.55% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8894 | 88.94% |
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 | 88.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.47% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041429 |
| LOTUS | LTS0124635 |
| wikiData | Q105306931 |