3a,6-dimethyl-3-(6-methyl-4-oxoheptan-2-yl)-3,7,8,8a-tetrahydro-1H-azulene-2,4-dione
| Internal ID | 69747636-d981-47d0-9da4-0219a68fee4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3a,6-dimethyl-3-(6-methyl-4-oxoheptan-2-yl)-3,7,8,8a-tetrahydro-1H-azulene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-12(2)8-16(21)10-14(4)19-17(22)11-15-7-6-13(3)9-18(23)20(15,19)5/h9,12,14-15,19H,6-8,10-11H2,1-5H3 |
| InChI Key | VIIWWIFHLJMLQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8695 | 86.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6655 | 66.55% |
| OATP2B1 inhibitior | - | 0.8671 | 86.71% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4547 | 45.47% |
| P-glycoprotein inhibitior | - | 0.5373 | 53.73% |
| P-glycoprotein substrate | - | 0.6893 | 68.93% |
| CYP3A4 substrate | + | 0.5992 | 59.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8934 | 89.34% |
| CYP2C9 inhibition | - | 0.8093 | 80.93% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.8926 | 89.26% |
| CYP inhibitory promiscuity | - | 0.8599 | 85.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | + | 0.5548 | 55.48% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7587 | 75.87% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | + | 0.7060 | 70.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5612 | 56.12% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | - | 0.5578 | 55.78% |
| Androgen receptor binding | + | 0.6502 | 65.02% |
| Thyroid receptor binding | + | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.7034 | 70.34% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.56% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.70% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 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 | 74000060 |
| LOTUS | LTS0086503 |
| wikiData | Q105286848 |