(1E,5S,6E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,6-diene
| Internal ID | e8d007ea-96d2-4d41-97d0-5246492594c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1E,5S,6E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,6-diene |
| SMILES (Canonical) | CC1CCC=C(CCC(C=C1)C(=C)C)C |
| SMILES (Isomeric) | C[C@H]\1CC/C=C(/CC[C@H](/C=C1)C(=C)C)\C |
| InChI | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11,14-15H,1,5,7-8,10H2,2-4H3/b11-9+,13-6+/t14-,15+/m0/s1 |
| InChI Key | OAOGSSAAVUPEKA-HYKMIYCYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8965 | 89.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9606 | 96.06% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7615 | 76.15% |
| P-glycoprotein inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | - | 0.5692 | 56.92% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9207 | 92.07% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.8203 | 82.03% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6699 | 66.99% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Warning | 0.4978 | 49.78% |
| Eye corrosion | + | 0.5909 | 59.09% |
| Eye irritation | + | 0.5605 | 56.05% |
| Skin irritation | + | 0.7468 | 74.68% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4040 | 40.40% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8923 | 89.23% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5609 | 56.09% |
| Acute Oral Toxicity (c) | III | 0.8499 | 84.99% |
| Estrogen receptor binding | - | 0.9553 | 95.53% |
| Androgen receptor binding | - | 0.8471 | 84.71% |
| Thyroid receptor binding | - | 0.7292 | 72.92% |
| Glucocorticoid receptor binding | - | 0.6932 | 69.32% |
| Aromatase binding | - | 0.7847 | 78.47% |
| PPAR gamma | - | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.25% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.75% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.31% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163024087 |
| LOTUS | LTS0038434 |
| wikiData | Q105188753 |