(9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione
| Internal ID | 8b799755-6740-429a-802c-d9865f9bd713 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12-14,24H,4,6-9,11H2,1-3H3/b10-5+/t23-/m1/s1 |
| InChI Key | QCUYNKMUDZHGNK-HAOIVFDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27NO4 |
| Molecular Weight | 381.50 g/mol |
| Exact Mass | 381.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9ar-9a-methyl-3-octanoyl-6-e-prop-1-enyl-7h-furo32-gisoquinoline-29-dione.jpg "2D Structure of (9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.6233 | 62.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7178 | 71.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7188 | 71.88% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8888 | 88.88% |
| P-glycoprotein inhibitior | + | 0.7089 | 70.89% |
| P-glycoprotein substrate | - | 0.5068 | 50.68% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.6076 | 60.76% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.5357 | 53.57% |
| CYP2C9 inhibition | - | 0.8323 | 83.23% |
| CYP2C19 inhibition | - | 0.7383 | 73.83% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | + | 0.6472 | 64.72% |
| CYP2C8 inhibition | + | 0.5512 | 55.12% |
| CYP inhibitory promiscuity | + | 0.5509 | 55.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4784 | 47.84% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9656 | 96.56% |
| Skin irritation | - | 0.6323 | 63.23% |
| Skin corrosion | - | 0.8889 | 88.89% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8481 | 84.81% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5225 | 52.25% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4935 | 49.35% |
| Acute Oral Toxicity (c) | III | 0.5422 | 54.22% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.6805 | 68.05% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.6998 | 69.98% |
| Aromatase binding | + | 0.7167 | 71.67% |
| PPAR gamma | + | 0.7542 | 75.42% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7478 | 74.78% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 98.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.54% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.75% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.64% | 98.03% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.02% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.41% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.09% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.77% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.76% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.31% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.22% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12118083 |
| LOTUS | LTS0213458 |
| wikiData | Q105218617 |