[6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate
| Internal ID | 5b24a08f-dc93-414a-856d-4082abf560ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-48-32(20-74)95-57(47(86)43(48)82)97-49-33(21-75)94-56(46(85)44(49)83)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-45(84)42(81)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67) |
| InChI Key | YOERREJYCONVDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H86N12O26 |
| Molecular Weight | 1379.40 g/mol |
| Exact Mass | 1378.57762089 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | -7.80 |
| Atomic LogP (AlogP) | -12.01 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5d330b60-807d-11ee-b7fd-71301bf5a0dc.jpg "2D Structure of [6-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5276 | 52.76% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.5598 | 55.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9411 | 94.11% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8159 | 81.59% |
| CYP3A4 substrate | + | 0.7476 | 74.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.8225 | 82.25% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | + | 0.7870 | 78.70% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7419 | 74.19% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9500 | 95.00% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.5298 | 52.98% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.7760 | 77.60% |
| Glucocorticoid receptor binding | + | 0.8242 | 82.42% |
| Aromatase binding | + | 0.7397 | 73.97% |
| PPAR gamma | + | 0.7748 | 77.48% |
| Honey bee toxicity | - | 0.6285 | 62.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7937 | 79.37% |
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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.56% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.45% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.71% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.40% | 90.08% |
| CHEMBL1801 | P00747 | Plasminogen | 91.04% | 92.44% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.91% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.53% | 96.31% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 88.35% | 87.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.33% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.23% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.43% | 85.14% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 86.38% | 93.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.48% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.42% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.16% | 94.66% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.86% | 94.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.60% | 89.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.26% | 97.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.60% | 97.64% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.36% | 97.86% |
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 | 22278372 |
| LOTUS | LTS0043524 |
| wikiData | Q104201904 |