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Annetocin

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 f320e78c-6d94-4970-b3eb-3c2732ed721d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-13-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical) CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NCC(=O)N)CC(=O)N)CCCN=C(N)N
SMILES (Isomeric) C[C@H]([C@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)N)O
InChI InChI=1S/C41H64N14O11S2/c1-20(2)31-39(65)49-24(11-7-13-47-41(45)46)34(60)51-26(16-29(43)57)35(61)52-27(19-68-67-18-23(42)33(59)50-25(36(62)53-31)15-22-9-5-4-6-10-22)40(66)55-14-8-12-28(55)37(63)54-32(21(3)56)38(64)48-17-30(44)58/h4-6,9-10,20-21,23-28,31-32,56H,7-8,11-19,42H2,1-3H3,(H2,43,57)(H2,44,58)(H,48,64)(H,49,65)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H4,45,46,47)/t21-,23+,24+,25+,26+,27+,28+,31+,32-/m1/s1
InChI Key DTNQMGKQKUUXKP-PDZKQJQOSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64N14O11S2
Molecular Weight 993.20 g/mol
Exact Mass 992.43204126 g/mol
Topological Polar Surface Area (TPSA) 471.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -5.58
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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154445-03-1
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-13-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R,3R)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Cyclo(cys-phe-val-arg-asn-cys)-pro-thr-gly-NH2
SCHEMBL15511535
DTXSID30165631
Oxytocin, 2-L-phenylalanine-3-L-valine-4-L-arginine-8-L-threonine-

2D Structure

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2D Structure of Annetocin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6780 67.80%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5958 59.58%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8570 85.70%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.8829 88.29%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition - 0.7849 78.49%
CYP2C9 inhibition - 0.8349 83.49%
CYP2C19 inhibition - 0.7834 78.34%
CYP2D6 inhibition - 0.8939 89.39%
CYP1A2 inhibition - 0.8599 85.99%
CYP2C8 inhibition + 0.6729 67.29%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5889 58.89%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.7497 74.97%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4140 41.40%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6319 63.19%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5704 57.04%
Acute Oral Toxicity (c) III 0.4818 48.18%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.5886 58.86%
Thyroid receptor binding + 0.5365 53.65%
Glucocorticoid receptor binding - 0.6442 64.42%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.7781 77.81%
Honey bee toxicity - 0.7698 76.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6542 65.42%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.31% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.93% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.06% 94.45%
CHEMBL4208 P20618 Proteasome component C5 96.99% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.35% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.82% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.76% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.00% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.87% 96.47%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.74% 98.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.65% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.61% 92.88%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.54% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.36% 95.89%
CHEMBL3384 Q16512 Protein kinase N1 91.33% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.23% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.89% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.36% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.34% 94.66%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.09% 97.50%
CHEMBL4071 P08311 Cathepsin G 88.88% 94.64%
CHEMBL2514 O95665 Neurotensin receptor 2 88.86% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.82% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.08% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.93% 95.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.25% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.88% 82.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.44% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.07% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.02% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.70% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 85.38% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.99% 95.56%
CHEMBL5028 O14672 ADAM10 84.98% 97.50%
CHEMBL1921 P47901 Vasopressin V1b receptor 83.97% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.26% 96.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.26% 88.56%
CHEMBL230 P35354 Cyclooxygenase-2 81.74% 89.63%

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 197651
LOTUS LTS0235374
wikiData Q83034870