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Callyaerin A

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 52f7466b-ec9a-45c3-a5c3-2fca7f356cc2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-N-[(2S,3S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,18S,20R,24S,26E,30S,33S)-12-[(2R)-butan-2-yl]-24-[(2S)-butan-2-yl]-20-hydroxy-9,30-bis(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-15-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-ene-27-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H108N14O14/c1-13-40(10)55(64(92)74-46(58(86)72-35-53(70)85)32-43-22-17-16-18-23-43)78-61(89)50-25-19-27-80(50)67(95)48-34-71-57(42(12)15-3)69(97)83-36-44(84)33-52(83)62(90)77-54(39(8)9)63(91)79-56(41(11)14-2)65(93)75-47(31-38(6)7)66(94)82-29-21-26-51(82)68(96)81-28-20-24-49(81)60(88)73-45(30-37(4)5)59(87)76-48/h16-18,22-23,34,37-42,44-47,49-52,54-57,71,84H,13-15,19-21,24-33,35-36H2,1-12H3,(H2,70,85)(H,72,86)(H,73,88)(H,74,92)(H,75,93)(H,76,87)(H,77,90)(H,78,89)(H,79,91)/b48-34+/t40-,41+,42-,44+,45-,46-,47-,49-,50-,51-,52-,54-,55-,56-,57-/m0/s1
InChI Key VYGNFUUPOSIKCC-BHUKRSPCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C69H108N14O14
Molecular Weight 1357.70 g/mol
Exact Mass 1356.81694417 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 21

Synonyms

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CHEMBL1253748

2D Structure

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2D Structure of Callyaerin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9382 93.82%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6669 66.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8222 82.22%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8246 82.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8783 87.83%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8281 82.81%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.8437 84.37%
CYP2C19 inhibition - 0.8179 81.79%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.9145 91.45%
CYP2C8 inhibition + 0.7731 77.31%
CYP inhibitory promiscuity - 0.9643 96.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7728 77.28%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6891 68.91%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4495 44.95%
Acute Oral Toxicity (c) III 0.5814 58.14%
Estrogen receptor binding + 0.6557 65.57%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding + 0.6307 63.07%
Glucocorticoid receptor binding + 0.7712 77.12%
Aromatase binding + 0.7371 73.71%
PPAR gamma + 0.7889 78.89%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8350 83.50%

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 99.98% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.89% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.22% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.02% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.59% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.17% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.01% 97.09%
CHEMBL3837 P07711 Cathepsin L 96.77% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.71% 82.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.45% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.63% 95.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 95.43% 96.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 95.30% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.28% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.50% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.55% 91.81%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.38% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.95% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.56% 90.08%
CHEMBL4801 P29466 Caspase-1 90.30% 96.85%
CHEMBL4123 P30989 Neurotensin receptor 1 90.06% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.98% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.92% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.90% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.85% 95.89%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.84% 98.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.44% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.44% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.11% 90.24%
CHEMBL3524 P56524 Histone deacetylase 4 88.83% 92.97%
CHEMBL340 P08684 Cytochrome P450 3A4 88.60% 91.19%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.45% 88.42%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.75% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.40% 93.03%
CHEMBL4208 P20618 Proteasome component C5 85.99% 90.00%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 85.06% 97.79%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.87% 100.00%
CHEMBL204 P00734 Thrombin 82.10% 96.01%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.61% 99.23%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.46% 99.23%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.31% 97.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 52941212
LOTUS LTS0213067
wikiData Q105298977