Artemoin A
| Internal ID | 5aeac024-13b3-4bd2-97e1-d1eacef798fb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-(19,20-dihydroxytriacontyl)-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O |
| InChI | InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3 |
| InChI Key | KKUONIIRIFHWJC-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C35H66O4 |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.49611058 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 10.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| 3-(19,20-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone |
| 3-(19,20-dihydroxytriacontyl)-5-methylfuran-2(5H)-one |
| CHEBI:134014 |
| DTXSID001025504 |
| 3-(19,20-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.7387 | 73.87% |
| Blood Brain Barrier | + | 0.5355 | 53.55% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8212 | 82.12% |
| P-glycoprotein inhibitior | - | 0.4533 | 45.33% |
| P-glycoprotein substrate | - | 0.7571 | 75.71% |
| CYP3A4 substrate | + | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.5767 | 57.67% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.5267 | 52.67% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | - | 0.7316 | 73.16% |
| CYP2C8 inhibition | - | 0.9150 | 91.50% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.6621 | 66.21% |
| Skin irritation | - | 0.5341 | 53.41% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4904 | 49.04% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5291 | 52.91% |
| skin sensitisation | - | 0.7853 | 78.53% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.4199 | 41.99% |
| Estrogen receptor binding | + | 0.6031 | 60.31% |
| Androgen receptor binding | - | 0.5990 | 59.90% |
| Thyroid receptor binding | - | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | - | 0.5960 | 59.60% |
| Aromatase binding | - | 0.6612 | 66.12% |
| PPAR gamma | - | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 96.64% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.87% | 83.82% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.62% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.17% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.65% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.62% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.25% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.76% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.10% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.33% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129011028 |
| LOTUS | LTS0244579 |
| wikiData | Q105142393 |