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Corazonin protein, insect

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 6ef30205-4e0e-484d-83fb-b139a2ccbe2c
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[1-[[1-[[1-[[2-[[1-[[1-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[3-hydroxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H84N18O18/c1-30(82)50(60(97)75-41(52(65)89)26-47(64)86)80-58(95)44(25-34-27-69-37-12-7-6-11-36(34)37)72-49(88)28-70-53(90)38(13-8-22-68-62(66)67)73-59(96)45(29-81)78-57(94)42(24-33-14-16-35(84)17-15-33)76-54(91)40(18-20-46(63)85)74-56(93)43(23-32-9-4-3-5-10-32)77-61(98)51(31(2)83)79-55(92)39-19-21-48(87)71-39/h3-7,9-12,14-17,27,30-31,38-45,50-51,69,81-84H,8,13,18-26,28-29H2,1-2H3,(H2,63,85)(H2,64,86)(H2,65,89)(H,70,90)(H,71,87)(H,72,88)(H,73,96)(H,74,93)(H,75,97)(H,76,91)(H,77,98)(H,78,94)(H,79,92)(H,80,95)(H4,66,67,68)
InChI Key UOABGUNWRLWTJU-UHFFFAOYSA-N
Popularity 229 references in papers

Physical and Chemical Properties

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Molecular Formula C62H84N18O18
Molecular Weight 1369.40 g/mol
Exact Mass 1368.62109790 g/mol
Topological Polar Surface Area (TPSA) 610.00 Ų
XlogP -6.00
Atomic LogP (AlogP) -7.91
H-Bond Acceptor 19
H-Bond Donor 21
Rotatable Bonds 39

Synonyms

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corazonin protein, insect
122984-73-0
Glp-thr-phe-gln-tyr-ser-arg-gly-trp-thr-asn-amide
CID 16132432

2D Structure

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2D Structure of Corazonin protein, insect

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9661 96.61%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5949 59.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8630 86.30%
CYP3A4 substrate + 0.7485 74.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8013 80.13%
CYP3A4 inhibition - 0.7039 70.39%
CYP2C9 inhibition - 0.8720 87.20%
CYP2C19 inhibition - 0.8489 84.89%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.8525 85.25%
CYP2C8 inhibition + 0.7711 77.11%
CYP inhibitory promiscuity - 0.9371 93.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7907 79.07%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.7291 72.91%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7623 76.23%
Acute Oral Toxicity (c) III 0.6081 60.81%
Estrogen receptor binding + 0.5656 56.56%
Androgen receptor binding + 0.6633 66.33%
Thyroid receptor binding + 0.7638 76.38%
Glucocorticoid receptor binding + 0.8000 80.00%
Aromatase binding + 0.7790 77.90%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.7098 70.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.8217 82.17%

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 99.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.93% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.37% 83.82%
CHEMBL259 P32245 Melanocortin receptor 4 99.25% 95.38%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.08% 97.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.72% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 98.07% 90.20%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 97.25% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.08% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL2535 P11166 Glucose transporter 96.67% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.48% 97.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.34% 91.81%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 96.01% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.96% 91.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.83% 94.66%
CHEMBL1914 P06276 Butyrylcholinesterase 94.97% 95.00%
CHEMBL3176 O43603 Galanin receptor 2 94.90% 98.89%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.69% 98.94%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.34% 88.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.86% 88.42%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.56% 90.08%
CHEMBL2514 O95665 Neurotensin receptor 2 92.70% 100.00%
CHEMBL4644 P41968 Melanocortin receptor 3 92.29% 99.52%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.15% 96.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.82% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.57% 96.47%
CHEMBL3837 P07711 Cathepsin L 90.16% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.84% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.98% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.88% 92.67%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.86% 95.52%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.03% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.54% 89.00%
CHEMBL4608 P33032 Melanocortin receptor 5 87.15% 97.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.59% 83.10%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 86.28% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.11% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.05% 82.86%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.02% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.62% 89.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.39% 95.00%
CHEMBL4123 P30989 Neurotensin receptor 1 85.16% 96.67%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.84% 96.25%
CHEMBL1293287 P14735 Insulin-degrading enzyme 84.30% 88.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.24% 98.05%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.91% 99.15%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.11% 93.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.96% 96.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.07% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.66% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.40% 96.00%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 81.14% 90.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.88% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.53% 95.89%

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 25082621
LOTUS LTS0019577
wikiData Q105276237