[(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-6-[4-[[(2R,5S,8R,11S,17S)-5-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate
| Internal ID | 3275e39d-09c6-47d0-b719-e82d8de86a6d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-6-[4-[[(2R,5S,8R,11S,17S)-5-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H84N12O26/c1-21(2)13-33(75)94-47-39(78)30(19-72)92-56(45(47)84)95-46-31(20-73)93-55(44(83)41(46)80)91-25-11-9-23(10-12-25)14-26-49(86)68-35(37(76)27-15-62-57(59)66-27)52(89)69-36(38(77)29-16-63-58(60)70(29)53-42(81)40(79)43(82)54(90)96-53)51(88)65-28(18-71)48(85)61-17-32(74)67-34(50(87)64-26)22(3)24-7-5-4-6-8-24/h4-12,21-22,26-31,34-47,53-56,71-73,76-84,90H,13-20H2,1-3H3,(H2,60,63)(H,61,85)(H,64,87)(H,65,88)(H,67,74)(H,68,86)(H,69,89)(H3,59,62,66)/t22-,26+,27-,28-,29-,30+,31+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,53-,54-,55-,56+/m0/s1 |
| InChI Key | HGEQEKWFMRZMKT-ONIHXMSRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C58H84N12O26 |
| Molecular Weight | 1365.40 g/mol |
| Exact Mass | 1364.56197083 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | -7.70 |
| Atomic LogP (AlogP) | -12.06 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-6-[4-[[(2R,5S,8R,11S,17S)-5-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/baa6e7f0-85a2-11ee-8ca8-71bb3f3b8dcc.jpg "2D Structure of [(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-6-[4-[[(2R,5S,8R,11S,17S)-5-[(R)-[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-hydroxymethyl]-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5276 | 52.76% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5598 | 55.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.7489 | 74.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| 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 | + | 0.8172 | 81.72% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8959 | 89.59% |
| 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 | + | 0.7309 | 73.09% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8700 | 87.00% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.5439 | 54.39% |
| Androgen receptor binding | + | 0.7395 | 73.95% |
| Thyroid receptor binding | + | 0.7781 | 77.81% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.7341 | 73.41% |
| PPAR gamma | + | 0.7770 | 77.70% |
| Honey bee toxicity | - | 0.6209 | 62.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 99.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.40% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.84% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.77% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.94% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.25% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.69% | 95.50% |
| CHEMBL1801 | P00747 | Plasminogen | 87.56% | 92.44% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.35% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.59% | 83.57% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 86.38% | 87.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.09% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.68% | 99.15% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.76% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.41% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.33% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.54% | 97.64% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.19% | 95.48% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.92% | 80.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.51% | 97.86% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.38% | 94.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.12% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.44% | 94.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.23% | 97.33% |
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 | 136135870 |
| LOTUS | LTS0099878 |
| wikiData | Q105027706 |