[(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
| Internal ID | 68d1595d-1577-4e9f-9154-eed6aae2d28f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate |
| SMILES (Canonical) | CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCCN)O |
| SMILES (Isomeric) | CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NCC(C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)OC3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@@H]([C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCCN)O |
| InChI | InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29?,30+,34-,35+,39-,40+,41-,42+,43+,44-,45-,46+,47-,48-,58+,59?/m1/s1 |
| InChI Key | FOUFFVYWFNBHHH-OIKIRKRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H96N20O21S2 |
| Molecular Weight | 1497.70 g/mol |
| Exact Mass | 1496.65003250 g/mol |
| Topological Polar Surface Area (TPSA) | 734.00 Ų |
| XlogP | -8.90 |
| Atomic LogP (AlogP) | -8.27 |
| H-Bond Acceptor | 34 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/0380b3b0-866c-11ee-830c-4d4b6df49e16.jpg "2D Structure of [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7037 | 70.37% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4705 | 47.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8005 | 80.05% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9219 | 92.19% |
| OCT2 inhibitior | - | 0.8811 | 88.11% |
| BSEP inhibitior | + | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8669 | 86.69% |
| CYP3A4 substrate | + | 0.7552 | 75.52% |
| CYP2C9 substrate | - | 0.5927 | 59.27% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.5439 | 54.39% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7421 | 74.21% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | - | 0.7913 | 79.13% |
| CYP2C8 inhibition | + | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | + | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | - | 0.5861 | 58.61% |
| Androgen receptor binding | + | 0.8581 | 85.81% |
| Thyroid receptor binding | + | 0.8240 | 82.40% |
| Glucocorticoid receptor binding | + | 0.8492 | 84.92% |
| Aromatase binding | + | 0.8523 | 85.23% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.6121 | 61.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7585 | 75.85% |
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 | 99.69% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 99.05% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.80% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.50% | 98.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 97.33% | 97.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.15% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.37% | 97.36% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 95.93% | 96.28% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.51% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.48% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.02% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.59% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.43% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.08% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.42% | 97.25% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.29% | 88.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.16% | 99.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.72% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.59% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.10% | 82.86% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.07% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.39% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.13% | 97.79% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.12% | 98.33% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 87.73% | 88.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.65% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.24% | 83.82% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.12% | 87.45% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 87.10% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.97% | 89.34% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.45% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 86.31% | 88.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.22% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.58% | 94.64% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.52% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.40% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.74% | 94.00% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 83.27% | 94.40% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.37% | 89.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.08% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.79% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.69% | 90.24% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.63% | 95.48% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.59% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.85% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.43% | 91.38% |
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 | 5483658 |
| LOTUS | LTS0095195 |
| wikiData | Q105105369 |