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Leucocin C-TA33a

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 a2deec84-da44-4312-9442-7e17d29fdc84
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[[2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[1-[[1-[[1-[[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H70N16O14S/c1-21(2)36(45(75)58-28(13-24-16-51-20-54-24)42(72)59-31(19-76)44(74)61-37(22(3)62)38(50)68)60-35(67)18-53-41(71)29(14-32(48)64)55-34(66)17-52-40(70)27(12-23-7-9-25(63)10-8-23)57-43(73)30(15-33(49)65)56-39(69)26(47)6-4-5-11-46/h7-10,16,20-22,26-31,36-37,62-63,76H,4-6,11-15,17-19,46-47H2,1-3H3,(H2,48,64)(H2,49,65)(H2,50,68)(H,51,54)(H,52,70)(H,53,71)(H,55,66)(H,56,69)(H,57,73)(H,58,75)(H,59,72)(H,60,67)(H,61,74)/t22-,26?,27?,28?,29?,30?,31?,36?,37?/m1/s1
InChI Key XNHDORMSXNDQMQ-NKHNYZCGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70N16O14S
Molecular Weight 1091.20 g/mol
Exact Mass 1090.49781214 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP -6.50
Atomic LogP (AlogP) -7.81
H-Bond Acceptor 18
H-Bond Donor 18
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Leucocin C-TA33a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9067 90.67%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9320 93.20%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8458 84.58%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.5915 59.15%
CYP2D6 substrate - 0.8072 80.72%
CYP3A4 inhibition - 0.7480 74.80%
CYP2C9 inhibition - 0.8738 87.38%
CYP2C19 inhibition - 0.8554 85.54%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition - 0.9035 90.35%
CYP2C8 inhibition + 0.7614 76.14%
CYP inhibitory promiscuity - 0.9054 90.54%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6872 68.72%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9373 93.73%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7869 78.69%
Acute Oral Toxicity (c) III 0.6529 65.29%
Estrogen receptor binding + 0.7312 73.12%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5884 58.84%
Glucocorticoid receptor binding + 0.5681 56.81%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6871 68.71%
Honey bee toxicity - 0.7836 78.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.7099 70.99%

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 99.85% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.80% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 99.33% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 98.44% 91.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 98.19% 97.21%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 97.42% 88.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.39% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 96.59% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.67% 99.17%
CHEMBL236 P41143 Delta opioid receptor 95.10% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.06% 100.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 95.05% 98.94%
CHEMBL2535 P11166 Glucose transporter 94.85% 98.75%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 92.96% 82.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.47% 98.05%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 92.36% 94.55%
CHEMBL3437 Q16853 Amine oxidase, copper containing 92.35% 94.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 92.10% 88.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.24% 93.10%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.58% 96.28%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.21% 85.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.11% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.78% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.77% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.36% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 87.96% 95.52%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.89% 98.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.45% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.40% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 86.14% 93.18%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.08% 89.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.80% 90.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.29% 99.15%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.71% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.70% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.67% 93.56%
CHEMBL249 P25103 Neurokinin 1 receptor 84.56% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.54% 96.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.85% 96.67%
CHEMBL227 P30556 Type-1 angiotensin II receptor 83.07% 99.53%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.67% 91.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.68% 97.64%
CHEMBL3176 O43603 Galanin receptor 2 81.20% 98.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.97% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.97% 91.71%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.52% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.43% 95.00%
CHEMBL3984 Q99640 Tyrosine- and threonine-specific cdc2-inhibitory kinase 80.13% 85.00%

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 139583454
LOTUS LTS0253992
wikiData Q75062764