(2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
| Internal ID | d977b04d-d386-48fb-8d6d-a09806d7d556 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31NO6/c1-5-7-8-9-10-12-21(28)22-20-14-17-13-18(11-6-2)27(16(3)24(30)31)15-19(17)23(29)26(20,4)33-25(22)32/h6,11,13-16H,5,7-10,12H2,1-4H3,(H,30,31)/b11-6+/t16-,26-/m1/s1 |
| InChI Key | QIFKDKYLKWDIPS-PZRXTKJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H31NO6 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid |
![2D Structure of (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c189ce40-7efb-11ee-8873-d53af6e1c700.jpg "2D Structure of (2R)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | - | 0.5309 | 53.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5700 | 57.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7573 | 75.73% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.7301 | 73.01% |
| P-glycoprotein substrate | + | 0.5399 | 53.99% |
| CYP3A4 substrate | + | 0.6204 | 62.04% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.6829 | 68.29% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.7913 | 79.13% |
| CYP1A2 inhibition | - | 0.5906 | 59.06% |
| CYP2C8 inhibition | + | 0.4781 | 47.81% |
| CYP inhibitory promiscuity | - | 0.7115 | 71.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4059 | 40.59% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.6846 | 68.46% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7252 | 72.52% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6688 | 66.88% |
| Acute Oral Toxicity (c) | III | 0.6370 | 63.70% |
| Estrogen receptor binding | + | 0.6704 | 67.04% |
| Androgen receptor binding | + | 0.6982 | 69.82% |
| Thyroid receptor binding | + | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | + | 0.6248 | 62.48% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.9065 | 90.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6275 | 62.75% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.87% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.96% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.92% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.26% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.92% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.48% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.05% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.95% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.65% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.00% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.62% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.87% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
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 | 10599778 |
| LOTUS | LTS0110001 |
| wikiData | Q105110629 |