(6S)-6-[(6R,9R)-4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]-2-methylhept-2-en-4-one
| Internal ID | c98bf304-a197-46ef-a2b6-0676d8df2c30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6S)-6-[(6R,9R)-4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]-2-methylhept-2-en-4-one |
| SMILES (Canonical) | CC1CCC(C2=C1C3=C(C(=C2)C)OCO3)C(C)CC(=O)C=C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](C2=C1C3=C(C(=C2)C)OCO3)[C@@H](C)CC(=O)C=C(C)C |
| InChI | InChI=1S/C21H28O3/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/h8,10,13-14,17H,6-7,9,11H2,1-5H3/t13-,14+,17-/m1/s1 |
| InChI Key | JEBNOJUZOAUCLW-JKIFEVAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (6S)-6-[(6R,9R)-4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]-2-methylhept-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0789e680-8771-11ee-9a24-b13055ca747c.jpg "2D Structure of (6S)-6-[(6R,9R)-4,9-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]-2-methylhept-2-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8861 | 88.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7326 | 73.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7142 | 71.42% |
| P-glycoprotein inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein substrate | - | 0.5364 | 53.64% |
| CYP3A4 substrate | + | 0.5511 | 55.11% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | + | 0.8448 | 84.48% |
| CYP2C9 inhibition | + | 0.6139 | 61.39% |
| CYP2C19 inhibition | + | 0.7654 | 76.54% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.7420 | 74.20% |
| CYP2C8 inhibition | - | 0.7912 | 79.12% |
| CYP inhibitory promiscuity | + | 0.8028 | 80.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3721 | 37.21% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6019 | 60.19% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.5909 | 59.09% |
| Estrogen receptor binding | + | 0.5422 | 54.22% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.5200 | 52.00% |
| Glucocorticoid receptor binding | + | 0.7240 | 72.40% |
| Aromatase binding | - | 0.7313 | 73.13% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.17% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.54% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.57% | 94.80% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.51% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.87% | 96.47% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.48% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.86% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.85% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.31% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.04% | 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 | 10359166 |
| LOTUS | LTS0241821 |
| wikiData | Q105125949 |