2-Heptyl-3,4-dihydroxy-6-methoxy-7-methylidene-5-oxo-2,4-dihydropyrano[2,3-c]pyrrole-3-carbaldehyde
| Internal ID | 461d994c-220f-42eb-9c20-8790cb131bf2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 2-heptyl-3,4-dihydroxy-6-methoxy-7-methylidene-5-oxo-2,4-dihydropyrano[2,3-c]pyrrole-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO6/c1-4-5-6-7-8-9-12-17(22,10-19)15(20)13-14(24-12)11(2)18(23-3)16(13)21/h10,12,15,20,22H,2,4-9H2,1,3H3 |
| InChI Key | BENCPPAQDNCVGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25NO6 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Heptyl-3,4-dihydroxy-6-methoxy-7-methylidene-5-oxo-2,4-dihydropyrano[2,3-c]pyrrole-3-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/2-heptyl-34-dihydroxy-6-methoxy-7-methylidene-5-oxo-24-dihydropyrano23-cpyrrole-3-carbaldehyde.jpg "2D Structure of 2-Heptyl-3,4-dihydroxy-6-methoxy-7-methylidene-5-oxo-2,4-dihydropyrano[2,3-c]pyrrole-3-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8889 | 88.89% |
| Caco-2 | - | 0.5734 | 57.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.5518 | 55.18% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | - | 0.8601 | 86.01% |
| P-glycoprotein substrate | - | 0.5748 | 57.48% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.7454 | 74.54% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.7245 | 72.45% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | - | 0.7267 | 72.67% |
| CYP2C8 inhibition | - | 0.6637 | 66.37% |
| CYP inhibitory promiscuity | - | 0.8428 | 84.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4445 | 44.45% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.7406 | 74.06% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4635 | 46.35% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8803 | 88.03% |
| Nephrotoxicity | + | 0.6857 | 68.57% |
| Acute Oral Toxicity (c) | III | 0.5501 | 55.01% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.5867 | 58.67% |
| Thyroid receptor binding | + | 0.6389 | 63.89% |
| Glucocorticoid receptor binding | + | 0.7147 | 71.47% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.7995 | 79.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7106 | 71.06% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 | 99.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.47% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.92% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.20% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.05% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.59% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.87% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.48% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.42% | 96.90% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.58% | 93.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.37% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.42% | 97.29% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.29% | 82.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.83% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162923133 |
| LOTUS | LTS0108075 |
| wikiData | Q103816682 |