PlantaeDB Logo
Login Sign-up

Thioplabin B

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

Top
Internal ID cde02ff0-9c59-4c6f-993e-70eb72dfd434
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-12,15,22,29,36,39-hexaoxo-17-propylidene-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/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+
InChI Key FAFLNDDWHHEPOH-KNBZMSCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H48N16O15S3
Molecular Weight 1245.20 g/mol
Exact Mass 1244.26471841 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Thioplabin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6715 67.15%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5856 58.56%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9754 97.54%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.8152 81.52%
CYP3A4 substrate + 0.7327 73.27%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8565 85.65%
CYP2C9 inhibition - 0.7026 70.26%
CYP2C19 inhibition - 0.7145 71.45%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.6721 67.21%
CYP2C8 inhibition + 0.8230 82.30%
CYP inhibitory promiscuity - 0.8667 86.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6274 62.74%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3679 36.79%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8286 82.86%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8233 82.33%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.5813 58.13%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding + 0.7356 73.56%
Glucocorticoid receptor binding + 0.7649 76.49%
Aromatase binding + 0.7514 75.14%
PPAR gamma + 0.7468 74.68%
Honey bee toxicity - 0.6725 67.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8975 89.75%

Targets

Top

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.63% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.74% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.31% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.02% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 90.49% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.88% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.72% 91.24%
CHEMBL255 P29275 Adenosine A2b receptor 89.67% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.23% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.60% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.41% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.05% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.32% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.32% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.22% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.17% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 85.17% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL268 P43235 Cathepsin K 83.78% 96.85%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.18% 87.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.69% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.65% 94.73%
CHEMBL202 P00374 Dihydrofolate reductase 81.70% 89.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.54% 93.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.05% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.72% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.14% 96.21%

Plants that contains it

Top
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

Top
PubChem 16143765
LOTUS LTS0134178
wikiData Q77369316