2-(Heptadecyl)-3,6-dihydroxy-1,4-benzoquinone
| Internal ID | b1dafd40-80d9-43b5-897e-44095ce87b27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 3-heptadecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
| InChI | InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3 |
| InChI Key | FKMZHWYGAIHYCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.6706 | 67.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8799 | 87.99% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | - | 0.7311 | 73.11% |
| P-glycoprotein inhibitior | - | 0.7066 | 70.66% |
| P-glycoprotein substrate | - | 0.7921 | 79.21% |
| CYP3A4 substrate | - | 0.5484 | 54.84% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | + | 0.7217 | 72.17% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.8416 | 84.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | + | 0.8914 | 89.14% |
| Skin irritation | - | 0.5128 | 51.28% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4704 | 47.04% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5507 | 55.07% |
| skin sensitisation | - | 0.6237 | 62.37% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6145 | 61.45% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7838 | 78.38% |
| Acute Oral Toxicity (c) | III | 0.6314 | 63.14% |
| Estrogen receptor binding | + | 0.5680 | 56.80% |
| Androgen receptor binding | + | 0.7300 | 73.00% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.5406 | 54.06% |
| Aromatase binding | - | 0.6996 | 69.96% |
| PPAR gamma | + | 0.8351 | 83.51% |
| Honey bee toxicity | - | 0.9823 | 98.23% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7937 | 79.37% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
60 nM 380 nM 190 nM 230 nM 220 nM 170 nM 180 nM 170 nM |
IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 |
via Super-PRED
via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED |
| CHEMBL3714079 | Q9NQS5 | G-protein coupled receptor 84 |
23.6 nM |
Ki |
via Super-PRED
|
| CHEMBL3414409 | Q2M385 | Macrophage-expressed gene 1 protein |
900 nM 800 nM 210 nM |
IC50 IC50 IC50 |
via Super-PRED
via Super-PRED via Super-PRED |
| CHEMBL4040 | P28482 | MAP kinase ERK2 |
125.9 nM |
Potency |
via Super-PRED
|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
200 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.24% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.20% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.02% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.51% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.85% | 92.86% |
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 | 10833544 |
| LOTUS | LTS0275330 |
| wikiData | Q77504497 |