2-(4,6-Dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl)-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
| Internal ID | 55e8b371-7aec-4a99-af88-4e8f073bb8c4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-(4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl)-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3 |
| InChI Key | UZHDGDDPOPDJGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 91682-96-1 |
| BCP25651 |
| 2-(4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl)-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one |
| FT-0674663 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.6086 | 60.86% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6045 | 60.45% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.7970 | 79.70% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9101 | 91.01% |
| P-glycoprotein inhibitior | + | 0.8521 | 85.21% |
| P-glycoprotein substrate | + | 0.6053 | 60.53% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8092 | 80.92% |
| CYP3A4 inhibition | - | 0.8091 | 80.91% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | + | 0.5107 | 51.07% |
| CYP2D6 inhibition | - | 0.8259 | 82.59% |
| CYP1A2 inhibition | + | 0.7626 | 76.26% |
| CYP2C8 inhibition | + | 0.5171 | 51.71% |
| CYP inhibitory promiscuity | + | 0.5625 | 56.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7294 | 72.94% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | + | 0.5036 | 50.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3819 | 38.19% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7813 | 78.13% |
| Acute Oral Toxicity (c) | III | 0.5251 | 52.51% |
| Estrogen receptor binding | + | 0.8492 | 84.92% |
| Androgen receptor binding | + | 0.6221 | 62.21% |
| Thyroid receptor binding | + | 0.6286 | 62.86% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.6301 | 63.01% |
| PPAR gamma | + | 0.7691 | 76.91% |
| Honey bee toxicity | - | 0.7177 | 71.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.43% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.27% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.30% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.34% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.45% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.01% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.62% | 93.99% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.61% | 83.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5293 |
| LOTUS | LTS0063183 |
| wikiData | Q104199113 |