1,2,4,5,6-Pentahydroxyhexan-3-yl 2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate
| Internal ID | b4d59628-f020-46a9-a6bc-bb21cce645bc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 1,2,4,5,6-pentahydroxyhexan-3-yl 2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C79H136N14O25/c1-22-42(11)56(65(110)118-58(55(102)39-95)57(103)54(101)38-94)82-67(112)75(17,23-2)87-64(109)53-33-47(100)37-93(53)72(117)79(21,27-6)89-68(113)76(18,24-3)88-66(111)73(13,14)84-63(108)52-32-46(99)36-92(52)71(116)78(20,26-5)86-60(105)49(29-41(9)10)81-62(107)51-31-45(98)35-91(51)70(115)77(19,25-4)85-59(104)48(28-40(7)8)80-61(106)50-30-44(97)34-90(50)69(114)74(15,16)83-43(12)96/h40-42,44-58,94-95,97-103H,22-39H2,1-21H3,(H,80,106)(H,81,107)(H,82,112)(H,83,96)(H,84,108)(H,85,104)(H,86,105)(H,87,109)(H,88,111)(H,89,113) |
| InChI Key | DQJJFHGENNOEQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C79H136N14O25 |
| Molecular Weight | 1682.00 g/mol |
| Exact Mass | 1680.98010588 g/mol |
| Topological Polar Surface Area (TPSA) | 581.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -4.36 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 41 |
| There are no found synonyms. |
![2D Structure of 1,2,4,5,6-Pentahydroxyhexan-3-yl 2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/72971180-861c-11ee-bd76-5fd0bfb8abb3.jpg "2D Structure of 1,2,4,5,6-Pentahydroxyhexan-3-yl 2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-2-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5969 | 59.69% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6136 | 61.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8044 | 80.44% |
| CYP3A4 substrate | + | 0.7394 | 73.94% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.8834 | 88.34% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.8505 | 85.05% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.9148 | 91.48% |
| CYP2C8 inhibition | + | 0.6289 | 62.89% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5117 | 51.17% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6151 | 61.51% |
| Acute Oral Toxicity (c) | III | 0.6145 | 61.45% |
| Estrogen receptor binding | - | 0.5697 | 56.97% |
| Androgen receptor binding | + | 0.7649 | 76.49% |
| Thyroid receptor binding | + | 0.7662 | 76.62% |
| Glucocorticoid receptor binding | + | 0.8345 | 83.45% |
| Aromatase binding | + | 0.8121 | 81.21% |
| PPAR gamma | + | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.7191 | 71.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4916 | 49.16% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.92% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.46% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 96.58% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.29% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.56% | 98.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.19% | 94.66% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.70% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.63% | 98.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.33% | 97.21% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.54% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.53% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.26% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.20% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.01% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.99% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.83% | 96.90% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.71% | 87.16% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.09% | 98.10% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.52% | 97.56% |
| CHEMBL268 | P43235 | Cathepsin K | 89.50% | 96.85% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.16% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.65% | 92.86% |
| CHEMBL3691 | Q13822 | Autotaxin | 88.04% | 96.39% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.28% | 96.47% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 87.05% | 98.57% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.03% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.91% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.86% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.55% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.54% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.25% | 89.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.08% | 99.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.72% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.41% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.25% | 97.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.12% | 92.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.90% | 85.14% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.69% | 98.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.58% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.29% | 97.64% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.99% | 93.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.95% | 89.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.14% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.49% | 91.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.37% | 96.03% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.24% | 92.80% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.93% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 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 | 78159763 |
| LOTUS | LTS0146337 |
| wikiData | Q103818641 |