[3-Hydroxy-4-methoxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate
| Internal ID | 54769cf8-e8e4-4033-bd84-d31a61d375ab |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [3-hydroxy-4-methoxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O7/c1-12(2)10-17(23)27-11-13(3)19(24)21(26-5)18-15(25-4)8-6-14-7-9-16(22)28-20(14)18/h6-9,12,19,21,24H,3,10-11H2,1-2,4-5H3 |
| InChI Key | HLFPSWFPQUPSTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4-methoxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-4-methoxy-4-7-methoxy-2-oxochromen-8-yl-2-methylidenebutyl-3-methylbutanoate.jpg "2D Structure of [3-Hydroxy-4-methoxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylidenebutyl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.7340 | 73.40% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein substrate | - | 0.6074 | 60.74% |
| CYP3A4 substrate | + | 0.5437 | 54.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | + | 0.6058 | 60.58% |
| CYP2C9 inhibition | + | 0.5732 | 57.32% |
| CYP2C19 inhibition | + | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.8441 | 84.41% |
| CYP1A2 inhibition | + | 0.6966 | 69.66% |
| CYP2C8 inhibition | - | 0.5909 | 59.09% |
| CYP inhibitory promiscuity | - | 0.6453 | 64.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7112 | 71.12% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8300 | 83.00% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4893 | 48.93% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5050 | 50.50% |
| skin sensitisation | - | 0.7213 | 72.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4885 | 48.85% |
| Acute Oral Toxicity (c) | III | 0.5470 | 54.70% |
| Estrogen receptor binding | + | 0.7244 | 72.44% |
| Androgen receptor binding | + | 0.6969 | 69.69% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | - | 0.5380 | 53.80% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.66% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.01% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.14% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.35% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.29% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.16% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.11% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45360208 |
| LOTUS | LTS0134494 |
| wikiData | Q105030130 |