Tenellone G
| Internal ID | 8e0796c1-a774-4806-88a8-1ee83c4b06c1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-hydroxy-2-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enoxy)-5-methylbenzoyl]-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-14(2)6-7-17-8-9-20(27)19(12-26)23(17)25(30)18-10-16(5)11-22(24(18)29)31-13-21(28)15(3)4/h6,8-12,21,27-29H,3,7,13H2,1-2,4-5H3 |
| InChI Key | ZYMUEYFIGPUYNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6302 | 63.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8536 | 85.36% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8591 | 85.91% |
| P-glycoprotein inhibitior | + | 0.6144 | 61.44% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7776 | 77.76% |
| CYP3A4 inhibition | - | 0.6147 | 61.47% |
| CYP2C9 inhibition | + | 0.6819 | 68.19% |
| CYP2C19 inhibition | + | 0.8016 | 80.16% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.8457 | 84.57% |
| CYP2C8 inhibition | + | 0.6378 | 63.78% |
| CYP inhibitory promiscuity | + | 0.5151 | 51.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8338 | 83.38% |
| Carcinogenicity (trinary) | Non-required | 0.7676 | 76.76% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8168 | 81.68% |
| Skin irritation | - | 0.8294 | 82.94% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5208 | 52.08% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.4923 | 49.23% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7051 | 70.51% |
| Acute Oral Toxicity (c) | III | 0.5848 | 58.48% |
| Estrogen receptor binding | + | 0.8474 | 84.74% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | + | 0.8660 | 86.60% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | + | 0.7860 | 78.60% |
| Honey bee toxicity | - | 0.8105 | 81.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.12% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.21% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.02% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.99% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.88% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.86% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.09% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.95% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.80% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 83.42% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.75% | 89.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.43% | 96.90% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.68% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.36% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590733 |
| LOTUS | LTS0048291 |
| wikiData | Q104202929 |