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Thioplabin C

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 11f06ef1-cf0b-4931-b815-f322f00d68f8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[2-[2-[2-[[(17E)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+
InChI Key QVRLYADTMJWIFG-IURWMYGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H50N16O15S3
Molecular Weight 1259.30 g/mol
Exact Mass 1258.28036847 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thioplabin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6999 69.99%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6076 60.76%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8294 82.94%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9687 96.87%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8100 81.00%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate + 0.5834 58.34%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.9135 91.35%
CYP2C9 inhibition - 0.7224 72.24%
CYP2C19 inhibition - 0.6986 69.86%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.7009 70.09%
CYP2C8 inhibition + 0.8132 81.32%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6462 64.62%
Acute Oral Toxicity (c) III 0.5847 58.47%
Estrogen receptor binding + 0.5450 54.50%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.7579 75.79%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.7603 76.03%
PPAR gamma + 0.7812 78.12%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9063 90.63%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.69% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.61% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.16% 90.71%
CHEMBL2581 P07339 Cathepsin D 94.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.93% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.86% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.31% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.06% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.14% 95.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.95% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.44% 89.00%
CHEMBL3384 Q16512 Protein kinase N1 87.02% 80.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.65% 85.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.41% 91.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.28% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.28% 85.14%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 85.84% 96.47%
CHEMBL4208 P20618 Proteasome component C5 85.63% 90.00%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 85.06% 97.95%
CHEMBL268 P43235 Cathepsin K 84.59% 96.85%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.59% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 84.15% 98.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.73% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.95% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.56% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.74% 95.64%
CHEMBL1829 O15379 Histone deacetylase 3 80.61% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%

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 16157638
LOTUS LTS0036255
wikiData Q77421891