(6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
| Internal ID | 795b2680-4924-4ce4-a061-77f3a95cfbc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole |
| SMILES (Canonical) | CC1CCC(C2=C1C3=C(C(=C2)C)OCO3)C(C)C=CC=C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](C2=C1C3=C(C(=C2)C)OCO3)[C@@H](C)/C=C\C=C(C)C |
| InChI | InChI=1S/C21H28O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h6-8,11,14-15,17H,9-10,12H2,1-5H3/b8-6-/t14-,15+,17+/m0/s1 |
| InChI Key | UPSJNMZBUCUEDA-JRBCMDNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O2 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/d4f04380-85dd-11ee-9302-67b40599f172.jpg "2D Structure of (6R,9R)-4,9-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9346 | 93.46% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5468 | 54.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7496 | 74.96% |
| P-glycoprotein inhibitior | - | 0.4426 | 44.26% |
| P-glycoprotein substrate | - | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.6210 | 62.10% |
| CYP2D6 substrate | - | 0.7326 | 73.26% |
| CYP3A4 inhibition | + | 0.6053 | 60.53% |
| CYP2C9 inhibition | + | 0.6391 | 63.91% |
| CYP2C19 inhibition | + | 0.7964 | 79.64% |
| CYP2D6 inhibition | + | 0.6392 | 63.92% |
| CYP1A2 inhibition | + | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | + | 0.8509 | 85.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4548 | 45.48% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.6330 | 63.30% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6897 | 68.97% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5352 | 53.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8655 | 86.55% |
| Acute Oral Toxicity (c) | III | 0.7340 | 73.40% |
| Estrogen receptor binding | + | 0.6460 | 64.60% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | + | 0.6798 | 67.98% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.6841 | 68.41% |
| PPAR gamma | - | 0.4883 | 48.83% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 99.66% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.49% | 89.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.00% | 93.40% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.53% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.83% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.54% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.51% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.66% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.73% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.00% | 95.58% |
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 | 10380824 |
| LOTUS | LTS0259532 |
| wikiData | Q105276971 |