Chabrolobenzoquinone H
| Internal ID | 3d90c5fc-d28a-41c3-bd99-861dc40cf8d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(6S,7R,10E,14E)-6-hydroxy-2,6,10,14-tetramethyl-16-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadeca-2,10,14-trien-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1 |
| InChI Key | RYFPLEWULNMWTG-NOCFZQFRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEMBL517002 |
| InChI=1/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.5812 | 58.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9020 | 90.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.8673 | 86.73% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.8568 | 85.68% |
| P-glycoprotein substrate | - | 0.6820 | 68.20% |
| CYP3A4 substrate | + | 0.6331 | 63.31% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.9039 | 90.39% |
| CYP3A4 inhibition | - | 0.7935 | 79.35% |
| CYP2C9 inhibition | - | 0.8302 | 83.02% |
| CYP2C19 inhibition | - | 0.8019 | 80.19% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.9219 | 92.19% |
| CYP2C8 inhibition | - | 0.7193 | 71.93% |
| CYP inhibitory promiscuity | - | 0.9488 | 94.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8886 | 88.86% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | + | 0.5606 | 56.06% |
| Skin corrosion | - | 0.9781 | 97.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6723 | 67.23% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5091 | 50.91% |
| skin sensitisation | + | 0.4855 | 48.55% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5147 | 51.47% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | - | 0.5618 | 56.18% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.7788 | 77.88% |
| Aromatase binding | + | 0.7081 | 70.81% |
| PPAR gamma | + | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 97.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.42% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.09% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.95% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.75% | 97.25% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.23% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.58% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5326352 |
| LOTUS | LTS0120035 |
| wikiData | Q105247542 |