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Curvopeptin-3

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID fef6d192-27e4-46e4-9877-1a49f7dac1ac
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]-2-oxoethyl]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C109H167N23O29S2/c1-53(2)35-68(109(160)161)44-84(134)80-49-162-51-82(105(156)117-63(18)93(144)123-77(43-67-31-25-22-26-32-67)96(147)115-64(19)94(145)132-88(65(20)133)107(158)128-72(37-55(5)6)97(148)118-69(48-112-80)36-54(3)4)131-108(159)89(140)71(42-66-29-23-21-24-30-66)121-95(146)70(33-27-28-34-110)120-103(154)79(46-87(138)139)127-106(157)83-52-163-50-81(129-100(151)76(41-59(13)14)126-102(153)78(45-86(136)137)119-85(135)47-111)104(155)116-61(16)91(142)113-60(15)90(141)114-62(17)92(143)122-73(38-56(7)8)98(149)124-74(39-57(9)10)99(150)125-75(40-58(11)12)101(152)130-83/h21-26,29-32,53-60,63,65,68-83,88,112,133H,16-17,19,27-28,33-52,110-111H2,1-15,18,20H3,(H,113,142)(H,114,141)(H,115,147)(H,116,155)(H,117,156)(H,118,148)(H,119,135)(H,120,154)(H,121,146)(H,122,143)(H,123,144)(H,124,149)(H,125,150)(H,126,153)(H,127,157)(H,128,158)(H,129,151)(H,130,152)(H,131,159)(H,132,145)(H,136,137)(H,138,139)(H,160,161)
InChI Key HKLNUHNYFDXFFR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C109H167N23O29S2
Molecular Weight 2327.80 g/mol
Exact Mass 2327.1775036 g/mol
Topological Polar Surface Area (TPSA) 863.00 Ų
XlogP -2.70

Synonyms

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RefChem:128937
2-(2-(24-((3-((6-amino-2-((2-(((24-((2-((2-((2-amino-1-hydroxyethylidene)amino)-3-carboxy-1-hydroxypropylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl)-hydroxymethylidene)amino)-3-carboxy-1-hydroxypropylidene)amino)-1-hydroxyhexylidene)amino)-2-oxo-4-phenylbutanoyl)amino)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl)-2-oxoethyl)-4-methylpentanoic acid
2-(2-(24-((3-((6-amino-2-((2-((24-((2-((2-((2-aminoacetyl)amino)-3-carboxypropanoyl)amino)-4-methylpentanoyl)amino)-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl)amino)-3-carboxypropanoyl)amino)hexanoyl)amino)-2-oxo-4-phenylbutanoyl)amino)-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl)-2-oxoethyl)-4-methylpentanoic acid
2-(2-(24-(3-((6-amino-2-((2-(((24-((2-((2-((2-amino-1-hydroxyethylidene)amino)-3-carboxy-1-hydroxypropylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl)(hydroxy)methylidene)amino)-3-carboxy-1-hydroxypropylidene)amino)-1-hydroxyhexylidene)amino)-2-oxo-4-phenylbutanamido)-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl)-2-oxoethyl)-4-methylpentanoate
2-(2-{24-[3-({6-amino-2-[(2-{[(24-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-3-carboxy-1-hydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl)(hydroxy)methylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-1-hydroxyhexylidene}amino)-2-oxo-4-phenylbutanamido]-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl}-2-oxoethyl)-4-methylpentanoate
2-[2-[24-[[3-[[6-amino-2-[[2-[[[24-[[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl]-hydroxymethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl]-2-oxoethyl]-4-methylpentanoic acid
2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]-2-oxoethyl]-4-methylpentanoic acid
CHEBI:214357

2D Structure

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2D Structure of Curvopeptin-3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.93% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.90% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.18% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.11% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 99.08% 90.20%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.17% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.14% 93.10%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 98.01% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.24% 98.33%
CHEMBL236 P41143 Delta opioid receptor 96.49% 99.35%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.36% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.23% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.10% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.93% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.87% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.81% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.00% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.86% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.79% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.71% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.36% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.71% 83.82%
CHEMBL2327 P21452 Neurokinin 2 receptor 92.39% 98.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.20% 98.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.09% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.92% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.53% 94.66%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.47% 92.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.36% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.20% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 90.11% 98.10%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.08% 97.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.75% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.44% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.06% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 88.89% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.04% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.58% 99.15%
CHEMBL3468 P55210 Caspase-7 86.44% 95.68%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.10% 96.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.17% 82.38%
CHEMBL1293287 P14735 Insulin-degrading enzyme 84.67% 88.10%
CHEMBL222 P23975 Norepinephrine transporter 83.27% 96.06%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.94% 96.00%
CHEMBL2821 P00748 Coagulation factor XII 82.90% 96.21%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.64% 100.00%
CHEMBL4072 P07858 Cathepsin B 82.27% 93.67%
CHEMBL4801 P29466 Caspase-1 81.75% 96.85%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.65% 96.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.36% 85.11%
CHEMBL5028 O14672 ADAM10 80.33% 97.50%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 80.33% 94.55%
CHEMBL3776 Q14790 Caspase-8 80.25% 97.06%
CHEMBL3891 P07384 Calpain 1 80.03% 93.04%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.02% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.01% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139587260
LOTUS LTS0100032
wikiData Q77561346