Chabrolohydroxybenzoquinone F
| Internal ID | 216fd4f2-9a64-4ad1-b97f-a4196fc8d700 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(1Z,3S,6E,9S,10E)-3,9-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraenyl]-5-methylbenzene-1,4-diol |
| SMILES (Canonical) | CC1=CC(=C(C=C1O)C=CC(C)(CCC=C(C)CC(C=C(C)CCC=C(C)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1O)/C=C\[C@](C)(CC/C=C(\C)/C[C@@H](/C=C(\C)/CCC=C(C)C)O)O)O |
| InChI | InChI=1S/C27H40O4/c1-19(2)9-7-10-20(3)15-24(28)16-21(4)11-8-13-27(6,31)14-12-23-18-25(29)22(5)17-26(23)30/h9,11-12,14-15,17-18,24,28-31H,7-8,10,13,16H2,1-6H3/b14-12-,20-15+,21-11+/t24-,27+/m1/s1 |
| InChI Key | UHUUMLHCKBNMSI-YQBDCGJDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| CHEMBL465562 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6018 | 60.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8270 | 82.70% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9302 | 93.02% |
| P-glycoprotein inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein substrate | - | 0.6675 | 66.75% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.7133 | 71.33% |
| CYP3A4 inhibition | + | 0.5536 | 55.36% |
| CYP2C9 inhibition | - | 0.7176 | 71.76% |
| CYP2C19 inhibition | - | 0.6085 | 60.85% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.5925 | 59.25% |
| CYP2C8 inhibition | - | 0.5877 | 58.77% |
| CYP inhibitory promiscuity | - | 0.6132 | 61.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7439 | 74.39% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.6206 | 62.06% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7553 | 75.53% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | + | 0.5816 | 58.16% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4529 | 45.29% |
| Acute Oral Toxicity (c) | III | 0.6969 | 69.69% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | - | 0.5384 | 53.84% |
| Thyroid receptor binding | + | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.6077 | 60.77% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.7626 | 76.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.23% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.30% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.12% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.21% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.43% | 97.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.46% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.25% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.12% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44566532 |
| LOTUS | LTS0047729 |
| wikiData | Q105273104 |