1-[3-(Acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | c8ca5bbf-d3e7-45d9-884e-6a667ef43c7a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 1-[3-(acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H49NO13/c1-6-20(2)16-21(3)12-13-26(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)15-14-25(19-36-23(5)37)18-22(4)17-24-10-8-7-9-11-24/h7-11,18,20-22,27-29,39,46H,6,12-17,19H2,1-5H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45) |
| InChI Key | ADILQJXULZZYCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H49NO13 |
| Molecular Weight | 691.80 g/mol |
| Exact Mass | 691.32039062 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 1-[3-(Acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c4eb9570-875d-11ee-9b77-91f5dbdf40ec.jpg "2D Structure of 1-[3-(Acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7053 | 70.53% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6857 | 68.57% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8794 | 87.94% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.6419 | 64.19% |
| CYP2C9 inhibition | - | 0.7426 | 74.26% |
| CYP2C19 inhibition | - | 0.7273 | 72.73% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7908 | 79.08% |
| CYP2C8 inhibition | + | 0.7659 | 76.59% |
| CYP inhibitory promiscuity | - | 0.7582 | 75.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7043 | 70.43% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4115 | 41.15% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6859 | 68.59% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.7404 | 74.04% |
| Aromatase binding | + | 0.6280 | 62.80% |
| PPAR gamma | + | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.7302 | 73.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.87% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.24% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.66% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.88% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.84% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.82% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.01% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.30% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.57% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.90% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.79% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064874 |
| LOTUS | LTS0166676 |
| wikiData | Q103816013 |