2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
| Internal ID | 58c967a9-6443-4e63-bc4c-08c9d21a2552 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H85N5O23/c1-8-9-10-11-12-13-14-15-16-17-31(76-40(66)22-29(2)23-41(67)81-53-50(74-7)49(46(73-6)30(3)75-53)80-39(65)19-18-38(63)64)24-42(68)77-35-28-57(4)45(51(69)58(5)44(35)52(70)71)48(82-43-26-32(60)34(27-55)78-43)47-33(61)25-37(79-47)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,8-19,22-28,55H2,1-7H3,(H,63,64)(H,70,71)(H,56,62,72) |
| InChI Key | QLHNPXCYNWFUCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H85N5O23 |
| Molecular Weight | 1172.30 g/mol |
| Exact Mass | 1171.56353398 g/mol |
| Topological Polar Surface Area (TPSA) | 375.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d8659110-8655-11ee-b074-add18ca53442.jpg "2D Structure of 2-[[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8510 | 85.10% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4029 | 40.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7811 | 78.11% |
| BSEP inhibitior | + | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.8377 | 83.77% |
| CYP3A4 substrate | + | 0.7477 | 74.77% |
| CYP2C9 substrate | - | 0.7994 | 79.94% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | + | 0.5660 | 56.60% |
| CYP2C9 inhibition | - | 0.7559 | 75.59% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.8161 | 81.61% |
| CYP1A2 inhibition | - | 0.9097 | 90.97% |
| CYP2C8 inhibition | + | 0.7710 | 77.10% |
| CYP inhibitory promiscuity | - | 0.7617 | 76.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7097 | 70.97% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8385 | 83.85% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.6390 | 63.90% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.6715 | 67.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5529 | 55.29% |
| Fish aquatic toxicity | + | 0.7074 | 70.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.33% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.14% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.46% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.62% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.79% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.08% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.63% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.48% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.65% | 93.56% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 88.18% | 91.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.06% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.65% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.38% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.88% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.69% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.47% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.86% | 94.66% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.67% | 95.17% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 82.34% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.61% | 86.92% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.03% | 91.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.41% | 93.31% |
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 | 10079971 |
| LOTUS | LTS0078803 |
| wikiData | Q104195935 |