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Oxytocin, 4-L-asparagine-

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 fcfd0e37-6851-45ae-8cdb-086bebcf6b3f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 1-[(7S,10S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N
SMILES (Isomeric) CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N
InChI InChI=1S/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29?,30?,34?/m0/s1
InChI Key VIFAMMRBZBWEID-JOHMJIRDSA-N
Popularity 23 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64N12O12S2
Molecular Weight 993.20 g/mol
Exact Mass 992.42080787 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.00
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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SCHEMBL2398841
NS00125978

2D Structure

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2D Structure of Oxytocin, 4-L-asparagine-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8054 80.54%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9367 93.67%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.8815 88.15%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.6078 60.78%
CYP2C9 inhibition - 0.8276 82.76%
CYP2C19 inhibition - 0.7647 76.47%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.9192 91.92%
CYP2C8 inhibition + 0.6848 68.48%
CYP inhibitory promiscuity - 0.9130 91.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6348 63.48%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9134 91.34%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4358 43.58%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7573 75.73%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8161 81.61%
Acute Oral Toxicity (c) I 0.7517 75.17%
Estrogen receptor binding + 0.8737 87.37%
Androgen receptor binding + 0.6578 65.78%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.8108 81.08%
Aromatase binding + 0.6674 66.74%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.7446 74.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8811 88.11%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.70% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.66% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.55% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.05% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.99% 90.08%
CHEMBL4208 P20618 Proteasome component C5 97.55% 90.00%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 97.14% 94.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.61% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.89% 97.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.65% 83.10%
CHEMBL221 P23219 Cyclooxygenase-1 95.56% 90.17%
CHEMBL206 P03372 Estrogen receptor alpha 95.53% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 95.08% 83.82%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.86% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.66% 93.56%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 93.98% 96.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.24% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.06% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.77% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 92.56% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.09% 96.67%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.74% 98.24%
CHEMBL3837 P07711 Cathepsin L 91.41% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.40% 97.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.26% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.14% 88.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 91.13% 88.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.40% 100.00%
CHEMBL1921 P47901 Vasopressin V1b receptor 90.13% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.74% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.72% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.71% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.49% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.54% 96.47%
CHEMBL3384 Q16512 Protein kinase N1 88.16% 80.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.13% 82.38%
CHEMBL242 Q92731 Estrogen receptor beta 88.08% 98.35%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.86% 92.88%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.81% 85.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.11% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.94% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.83% 90.24%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.77% 99.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.30% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.07% 95.89%
CHEMBL268 P43235 Cathepsin K 85.59% 96.85%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.58% 99.18%
CHEMBL340 P08684 Cytochrome P450 3A4 85.22% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.78% 96.90%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 82.38% 97.79%
CHEMBL236 P41143 Delta opioid receptor 82.26% 99.35%
CHEMBL2535 P11166 Glucose transporter 82.12% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.72% 95.56%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.61% 83.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.34% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 81.07% 94.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.38% 97.47%

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 68625
LOTUS LTS0044226
wikiData Q105286812