2-(4,9-Dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl)-6-methylheptan-4-one
| Internal ID | 6716aefa-6eb6-41b3-b9c0-ec0ad5781395 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl)-6-methylheptan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O3/c1-12(2)8-16(22)9-14(4)17-7-6-13(3)19-18(17)10-15(5)20-21(19)24-11-23-20/h10,12-14,17H,6-9,11H2,1-5H3 |
| InChI Key | OOFUNMUFIROWEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(4,9-Dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl)-6-methylheptan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-49-dimethyl-6789-tetrahydrobenzog13benzodioxol-6-yl-6-methylheptan-4-one.jpg "2D Structure of 2-(4,9-Dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl)-6-methylheptan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8451 | 84.51% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | - | 0.6341 | 63.41% |
| P-glycoprotein substrate | - | 0.5600 | 56.00% |
| CYP3A4 substrate | + | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.7327 | 73.27% |
| CYP3A4 inhibition | + | 0.6501 | 65.01% |
| CYP2C9 inhibition | + | 0.5990 | 59.90% |
| CYP2C19 inhibition | + | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.5869 | 58.69% |
| CYP1A2 inhibition | + | 0.6708 | 67.08% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | + | 0.5881 | 58.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.8390 | 83.90% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | + | 0.5964 | 59.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5064 | 50.64% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6444 | 64.44% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8611 | 86.11% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | + | 0.6420 | 64.20% |
| Androgen receptor binding | + | 0.6927 | 69.27% |
| Thyroid receptor binding | + | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | - | 0.6124 | 61.24% |
| PPAR gamma | - | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.59% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.15% | 95.17% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.70% | 86.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.56% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.54% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.67% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.93% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.89% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.80% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.95% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.57% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.13% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9862347 |
| LOTUS | LTS0104330 |
| wikiData | Q105195351 |