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Curvopeptin-2

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 b93b5ba9-b039-4bed-87dc-74faaedca4df
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[(2-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/C107H164N22O28S2/c1-52(2)35-67(107(156)157)44-83(131)79-48-158-50-81(103(152)115-62(18)91(140)120-77(43-66-31-25-22-26-32-66)95(144)113-63(19)92(141)129-86(64(20)130)105(154)125-72(37-54(5)6)96(145)116-68(47-110-79)36-53(3)4)128-106(155)87(136)71(42-65-29-23-21-24-30-65)118-94(143)70(33-27-28-34-108)117-101(150)78(46-85(134)135)124-104(153)82-51-159-49-80(126-99(148)74(39-56(9)10)121-93(142)69(109)45-84(132)133)102(151)114-60(16)89(138)111-59(15)88(137)112-61(17)90(139)119-73(38-55(7)8)97(146)122-75(40-57(11)12)98(147)123-76(41-58(13)14)100(149)127-82/h21-26,29-32,52-59,62,64,67-82,86,110,130H,16-17,19,27-28,33-51,108-109H2,1-15,18,20H3,(H,111,138)(H,112,137)(H,113,144)(H,114,151)(H,115,152)(H,116,145)(H,117,150)(H,118,143)(H,119,139)(H,120,140)(H,121,142)(H,122,146)(H,123,147)(H,124,153)(H,125,154)(H,126,148)(H,127,149)(H,128,155)(H,129,141)(H,132,133)(H,134,135)(H,156,157)
InChI Key SBROJWBCVJGPCH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C107H164N22O28S2
Molecular Weight 2270.70 g/mol
Exact Mass 2270.1560398 g/mol
Topological Polar Surface Area (TPSA) 834.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.05
H-Bond Acceptor 30
H-Bond Donor 26
Rotatable Bonds 44

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Curvopeptin-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5793 57.93%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6103 61.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9020 90.20%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9546 95.46%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8759 87.59%
CYP3A4 substrate + 0.7569 75.69%
CYP2C9 substrate - 0.6041 60.41%
CYP2D6 substrate - 0.8200 82.00%
CYP3A4 inhibition - 0.7278 72.78%
CYP2C9 inhibition - 0.8630 86.30%
CYP2C19 inhibition - 0.8275 82.75%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.8360 83.60%
CYP2C8 inhibition + 0.8259 82.59%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7252 72.52%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8929 89.29%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6872 68.72%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding - 0.5893 58.93%
Androgen receptor binding + 0.7744 77.44%
Thyroid receptor binding + 0.8103 81.03%
Glucocorticoid receptor binding + 0.8491 84.91%
Aromatase binding + 0.8222 82.22%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9434 94.34%

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 99.94% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.70% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.46% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 99.13% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.96% 93.10%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.68% 97.64%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.40% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.21% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.02% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.88% 98.33%
CHEMBL236 P41143 Delta opioid receptor 97.19% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.92% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.62% 88.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.16% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.68% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.61% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 95.24% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.03% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.99% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.62% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.40% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.96% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL2327 P21452 Neurokinin 2 receptor 92.95% 98.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 92.64% 98.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.53% 92.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.34% 93.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.24% 97.21%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.03% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.94% 100.00%
CHEMBL4072 P07858 Cathepsin B 91.91% 93.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.66% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.29% 97.33%
CHEMBL3468 P55210 Caspase-7 90.18% 95.68%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.46% 93.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 89.15% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL2821 P00748 Coagulation factor XII 89.04% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.30% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 86.37% 96.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.12% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.03% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.71% 90.08%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.46% 94.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.34% 99.15%
CHEMBL4801 P29466 Caspase-1 84.18% 96.85%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.64% 92.32%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.23% 88.56%
CHEMBL3776 Q14790 Caspase-8 83.06% 97.06%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.04% 90.24%
CHEMBL5028 O14672 ADAM10 82.72% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.18% 94.66%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.12% 96.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.36% 96.25%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.30% 100.00%

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 139586648
LOTUS LTS0065913
wikiData Q77511189