1-(4-Acetamido-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 8f3cfb4f-873a-45ce-90f3-d91f5dd00d40 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 1-(4-acetamido-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | CCC(C)CC(C)C(CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)NC(=O)C)O)O |
| SMILES (Isomeric) | CCC(C)CC(C)C(CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)NC(=O)C)O)O |
| InChI | InChI=1S/C35H49NO14/c1-7-18(2)15-20(4)24(38)17-25(39)48-28-27(40)33(49-29(30(41)42)34(47,31(43)44)35(28,50-33)32(45)46)14-13-19(3)26(36-22(6)37)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,38,40,47H,3,7,13-17H2,1-2,4-6H3,(H,36,37)(H,41,42)(H,43,44)(H,45,46) |
| InChI Key | GBGKTTJTBOSFMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H49NO14 |
| Molecular Weight | 707.80 g/mol |
| Exact Mass | 707.31530524 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 1-(4-Acetamido-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c761c960-8624-11ee-80fc-47773198856f.jpg "2D Structure of 1-(4-Acetamido-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8211 | 82.11% |
| Caco-2 | - | 0.8669 | 86.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5905 | 59.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.8926 | 89.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8445 | 84.45% |
| P-glycoprotein inhibitior | + | 0.7314 | 73.14% |
| P-glycoprotein substrate | + | 0.7796 | 77.96% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | + | 0.6283 | 62.83% |
| CYP2C9 inhibition | - | 0.7049 | 70.49% |
| CYP2C19 inhibition | - | 0.6834 | 68.34% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | + | 0.7174 | 71.74% |
| CYP inhibitory promiscuity | - | 0.7533 | 75.33% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.6710 | 67.10% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6693 | 66.93% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5509 | 55.09% |
| Acute Oral Toxicity (c) | III | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.8118 | 81.18% |
| Androgen receptor binding | + | 0.7356 | 73.56% |
| Thyroid receptor binding | + | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.7409 | 74.09% |
| Aromatase binding | + | 0.6337 | 63.37% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.7466 | 74.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.67% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.07% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.38% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.37% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.69% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.99% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.24% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.26% | 95.89% |
| CHEMBL1944 | P08473 | Neprilysin | 81.80% | 92.63% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
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 | 163064871 |
| LOTUS | LTS0095244 |
| wikiData | Q104167010 |