Chabrolonaphthoquinone B
| Internal ID | 4bc19b54-2574-4b5c-956c-56605a136998 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(6S,7R,10E)-6-hydroxy-2,6,10-trimethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O5/c1-19(2)9-8-16-29(6,33)27(34-22(5)30)15-12-20(3)10-7-11-23-13-14-24-25(18-23)28(32)21(4)17-26(24)31/h9-10,13-14,17-18,27,33H,7-8,11-12,15-16H2,1-6H3/b20-10+/t27-,29+/m1/s1 |
| InChI Key | APLJEPSIIBHUPN-LPJNLWGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O5 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL516544 |
| [(6S,7R,10E)-6-hydroxy-2,6,10-trimethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.6696 | 66.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8742 | 87.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | - | 0.3428 | 34.28% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9933 | 99.33% |
| P-glycoprotein inhibitior | + | 0.9045 | 90.45% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6498 | 64.98% |
| CYP2C19 inhibition | - | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.6237 | 62.37% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | - | 0.8212 | 82.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.7129 | 71.29% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | + | 0.5095 | 50.95% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7723 | 77.23% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7275 | 72.75% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.8024 | 80.24% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | + | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | + | 0.6728 | 67.28% |
| PPAR gamma | + | 0.7421 | 74.21% |
| Honey bee toxicity | - | 0.7318 | 73.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.57% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.13% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.35% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.99% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.67% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.85% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.72% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.86% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.83% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.16% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.82% | 92.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.85% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11605149 |
| LOTUS | LTS0265140 |
| wikiData | Q104916388 |