3,7,13-Trimethyl-10-prop-1-en-2-ylcyclotetradeca-3,7-dien-1-one
| Internal ID | 779acf8b-c8af-4b1b-bd65-8ff5978c7ed8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradeca-3,7-dien-1-one |
| SMILES (Canonical) | CC1CCC(CC=C(CCC=C(CC(=O)C1)C)C)C(=C)C |
| SMILES (Isomeric) | CC1CCC(CC=C(CCC=C(CC(=O)C1)C)C)C(=C)C |
| InChI | InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h8-9,18-19H,1,6-7,10-14H2,2-5H3 |
| InChI Key | JIEJHFSIWZFZPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8402 | 84.02% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3808 | 38.08% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5982 | 59.82% |
| P-glycoprotein inhibitior | - | 0.6825 | 68.25% |
| P-glycoprotein substrate | - | 0.8162 | 81.62% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.8005 | 80.05% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.5605 | 56.05% |
| CYP2C8 inhibition | - | 0.7773 | 77.73% |
| CYP inhibitory promiscuity | - | 0.8999 | 89.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.6865 | 68.65% |
| Eye irritation | - | 0.6274 | 62.74% |
| Skin irritation | + | 0.6487 | 64.87% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7545 | 75.45% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8971 | 89.71% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.7562 | 75.62% |
| Estrogen receptor binding | - | 0.6718 | 67.18% |
| Androgen receptor binding | - | 0.7826 | 78.26% |
| Thyroid receptor binding | - | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.5476 | 54.76% |
| Aromatase binding | - | 0.6973 | 69.73% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 95.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.20% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.27% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73820785 |
| LOTUS | LTS0230845 |
| wikiData | Q105128957 |