(6R,7R)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-1-[(E)-5-methyl-8-phenyloct-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
| Internal ID | 5863c10d-281f-4da3-ad52-2d8bb4f1363e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (6R,7R)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-1-[(E)-5-methyl-8-phenyloct-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H50O12/c1-27(17-13-23-29-19-5-3-6-20-29)15-9-10-25-31(41)50-33-32(42)38(26-12-11-16-28(2)18-14-24-30-21-7-4-8-22-30)51-34(35(43)44)39(49,36(45)46)40(33,52-38)37(47)48/h3-9,11,15-16,19-22,27-28,32-34,42,49H,10,12-14,17-18,23-26H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)/b15-9+,16-11+/t27?,28?,32-,33-,34?,38?,39?,40?/m1/s1 |
| InChI Key | HPNWHOBVFZEFCZ-RMZZEEJUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H50O12 |
| Molecular Weight | 722.80 g/mol |
| Exact Mass | 722.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of (6R,7R)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-1-[(E)-5-methyl-8-phenyloct-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3528b40-85ad-11ee-81d3-d78d29956009.jpg "2D Structure of (6R,7R)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-1-[(E)-5-methyl-8-phenyloct-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5816 | 58.16% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7646 | 76.46% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | - | 0.2421 | 24.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8184 | 81.84% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.6433 | 64.33% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8202 | 82.02% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.6027 | 60.27% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6699 | 66.99% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4894 | 48.94% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7384 | 73.84% |
| Acute Oral Toxicity (c) | I | 0.4768 | 47.68% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.6985 | 69.85% |
| Aromatase binding | + | 0.5508 | 55.08% |
| PPAR gamma | + | 0.7053 | 70.53% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.14% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.79% | 94.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.57% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.13% | 92.51% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.30% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.75% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.83% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
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 | 139588470 |
| LOTUS | LTS0275934 |
| wikiData | Q105031775 |