(2S,3Z,7E,9S)-2-methyl-6-methylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one
| Internal ID | 20a559d8-5141-4ccb-847d-aa618d8f04e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (2S,3Z,7E,9S)-2-methyl-6-methylidene-9-propan-2-ylcyclodeca-3,7-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7-9,11,13-14H,3,6,10H2,1-2,4H3/b7-5-,9-8+/t13-,14-/m0/s1 |
| InChI Key | MXBCSENLKQWEHH-NDJNMMANSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8493 | 84.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4544 | 45.44% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.8967 | 89.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein inhibitior | - | 0.9358 | 93.58% |
| P-glycoprotein substrate | - | 0.8124 | 81.24% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.9064 | 90.64% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.7506 | 75.06% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.6848 | 68.48% |
| CYP2C8 inhibition | - | 0.9828 | 98.28% |
| CYP inhibitory promiscuity | - | 0.8077 | 80.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7527 | 75.27% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | - | 0.6913 | 69.13% |
| Eye irritation | - | 0.6465 | 64.65% |
| Skin irritation | + | 0.7028 | 70.28% |
| Skin corrosion | - | 0.8739 | 87.39% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4343 | 43.43% |
| Micronuclear | - | 0.8841 | 88.41% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9047 | 90.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.4839 | 48.39% |
| Estrogen receptor binding | - | 0.8870 | 88.70% |
| Androgen receptor binding | - | 0.7943 | 79.43% |
| Thyroid receptor binding | - | 0.7552 | 75.52% |
| Glucocorticoid receptor binding | - | 0.7599 | 75.99% |
| Aromatase binding | - | 0.8050 | 80.50% |
| PPAR gamma | - | 0.8500 | 85.00% |
| Honey bee toxicity | - | 0.8109 | 81.09% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9077 | 90.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.75% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.40% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.11% | 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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| There are no matching plants. |
| PubChem | 10932921 |
| LOTUS | LTS0220696 |
| wikiData | Q105173958 |