3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione
| Internal ID | 110d04c4-1a03-4fe7-a33f-d35c46d16ef2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione |
| SMILES (Canonical) | CCCCCC(=C1C2=CC3=CC(=NC=C3C(=O)C2(OC1=O)C)C=CC)O |
| SMILES (Isomeric) | CCCCCC(=C1C2=CC3=CC(=NC=C3C(=O)C2(OC1=O)C)/C=C/C)O |
| InChI | InChI=1S/C21H23NO4/c1-4-6-7-9-17(23)18-16-11-13-10-14(8-5-2)22-12-15(13)19(24)21(16,3)26-20(18)25/h5,8,10-12,23H,4,6-7,9H2,1-3H3/b8-5+,18-17? |
| InChI Key | WTEXYKPGDKLLCW-PBGXBMQHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H23NO4 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-1-hydroxyhexylidene-9a-methyl-6-e-prop-1-enylfuro32-gisoquinoline-29-dione.jpg "2D Structure of 3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.7414 | 74.14% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6894 | 68.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7467 | 74.67% |
| OATP1B3 inhibitior | + | 0.8834 | 88.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7933 | 79.33% |
| P-glycoprotein inhibitior | - | 0.5562 | 55.62% |
| P-glycoprotein substrate | - | 0.5707 | 57.07% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.5585 | 55.85% |
| CYP2C9 inhibition | - | 0.8230 | 82.30% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | + | 0.6344 | 63.44% |
| CYP2C8 inhibition | + | 0.7536 | 75.36% |
| CYP inhibitory promiscuity | - | 0.6695 | 66.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4404 | 44.04% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8538 | 85.38% |
| Skin irritation | - | 0.6247 | 62.47% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7672 | 76.72% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5378 | 53.78% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.5069 | 50.69% |
| Estrogen receptor binding | + | 0.5551 | 55.51% |
| Androgen receptor binding | + | 0.6382 | 63.82% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.6248 | 62.48% |
| Aromatase binding | + | 0.7725 | 77.25% |
| PPAR gamma | + | 0.6805 | 68.05% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.34% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.05% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.68% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.22% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.39% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.04% | 91.49% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.20% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.96% | 92.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.18% | 94.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.93% | 94.42% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.45% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587996 |
| LOTUS | LTS0008877 |
| wikiData | Q104389774 |