(E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1S,6R,7R)-2,4-dihydroxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl]-4-methylhex-4-en-2-one
| Internal ID | 2b080d47-c4ad-4222-9775-420e2f0c9a90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | (E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1S,6R,7R)-2,4-dihydroxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl]-4-methylhex-4-en-2-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(=O)CC2(CC3C(=CC(=CC2(C3(C)C)C)O)O)C)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/CC(=O)C[C@]2(C[C@@H]3C(=CC(=C[C@]2(C3(C)C)C)O)O)C)O |
| InChI | InChI=1S/C27H36O5/c1-16(7-8-18-11-19(28)10-17(2)24(18)32)9-20(29)13-26(5)15-22-23(31)12-21(30)14-27(26,6)25(22,3)4/h7,10-12,14,22,28,30-32H,8-9,13,15H2,1-6H3/b16-7+/t22-,26+,27+/m1/s1 |
| InChI Key | NOCISAZINLIHQQ-ZUEDDJNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1S,6R,7R)-2,4-dihydroxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl]-4-methylhex-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b8bd9920-8135-11ee-826d-3bd7090e40c8.jpg "2D Structure of (E)-6-(2,5-dihydroxy-3-methylphenyl)-1-[(1S,6R,7R)-2,4-dihydroxy-6,7,9,9-tetramethyl-7-bicyclo[4.2.1]nona-2,4-dienyl]-4-methylhex-4-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.6334 | 63.34% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7370 | 73.70% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9029 | 90.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9824 | 98.24% |
| P-glycoprotein inhibitior | + | 0.7087 | 70.87% |
| P-glycoprotein substrate | + | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.5924 | 59.24% |
| CYP2C9 inhibition | + | 0.5769 | 57.69% |
| CYP2C19 inhibition | + | 0.6058 | 60.58% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | + | 0.7048 | 70.48% |
| CYP2C8 inhibition | + | 0.6038 | 60.38% |
| CYP inhibitory promiscuity | + | 0.5432 | 54.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8518 | 85.18% |
| Skin irritation | - | 0.6188 | 61.88% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9064 | 90.64% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.6380 | 63.80% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7923 | 79.23% |
| Acute Oral Toxicity (c) | II | 0.3539 | 35.39% |
| Estrogen receptor binding | + | 0.9062 | 90.62% |
| Androgen receptor binding | + | 0.6571 | 65.71% |
| Thyroid receptor binding | + | 0.7330 | 73.30% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.6995 | 69.95% |
| PPAR gamma | + | 0.8463 | 84.63% |
| Honey bee toxicity | - | 0.7853 | 78.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.05% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.91% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.35% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.54% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
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 | 163193949 |
| LOTUS | LTS0023909 |
| wikiData | Q105182475 |