2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)pentanedioic acid
| Internal ID | 0199e25d-954c-4c69-af4e-25cc5496de0c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 2-(9a-methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO8/c1-4-6-7-8-9-11-22(30)24-20-15-17-14-18(10-5-2)29(21(26(34)35)12-13-23(31)32)16-19(17)25(33)28(20,3)37-27(24)36/h5,10,14-16,21H,4,6-9,11-13H2,1-3H3,(H,31,32)(H,34,35) |
| InChI Key | WUAIFCBBVBFFFG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33NO8 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.22061701 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-9a-methyl-3-octanoyl-29-dioxo-6-prop-1-enylfuro32-gisoquinolin-7-ylpentanedioic-acid.jpg "2D Structure of 2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | - | 0.7466 | 74.66% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5467 | 54.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7566 | 75.66% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.7798 | 77.98% |
| P-glycoprotein substrate | + | 0.5830 | 58.30% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.5857 | 58.57% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.6595 | 65.95% |
| CYP2C8 inhibition | + | 0.5650 | 56.50% |
| CYP inhibitory promiscuity | - | 0.7638 | 76.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4784 | 47.84% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.6776 | 67.76% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8533 | 85.33% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8371 | 83.71% |
| Acute Oral Toxicity (c) | III | 0.4872 | 48.72% |
| Estrogen receptor binding | + | 0.7114 | 71.14% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | - | 0.5241 | 52.41% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | - | 0.5158 | 51.58% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 | 99.44% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.72% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.98% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.89% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.55% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.05% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.36% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.69% | 93.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.45% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.29% | 93.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.04% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.11% | 93.99% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.94% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.52% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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 | 163052531 |
| LOTUS | LTS0021159 |
| wikiData | Q104200639 |