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Thiocillin II

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 e45addce-63bd-4262-a213-69948db07e32
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name 2-[2-[(26E)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)OC)C(C)(C)O
SMILES (Isomeric) C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)OC)C(C)(C)O
InChI InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+
InChI Key UJNDUGQLLYFVMS-HGELYGIESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H51N13O10S6
Molecular Weight 1174.40 g/mol
Exact Mass 1173.22061192 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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G-15-I
59979-02-1
UJNDUGQLLYFVMS-HGELYGIESA-N

2D Structure

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2D Structure of Thiocillin II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7140 71.40%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 0.5790 57.90%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8395 83.95%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.7334 73.34%
CYP2C9 inhibition - 0.6909 69.09%
CYP2C19 inhibition - 0.6411 64.11%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.7428 74.28%
CYP2C8 inhibition + 0.7965 79.65%
CYP inhibitory promiscuity - 0.7481 74.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5935 59.35%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3726 37.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4853 48.53%
Acute Oral Toxicity (c) III 0.5700 57.00%
Estrogen receptor binding + 0.6885 68.85%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding + 0.7248 72.48%
Glucocorticoid receptor binding + 0.7242 72.42%
Aromatase binding + 0.7121 71.21%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.7251 72.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7369 73.69%

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 98.13% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.04% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.16% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.36% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.53% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.17% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.02% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.74% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.63% 92.88%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.75% 83.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.30% 85.14%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.02% 92.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.01% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.80% 91.24%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.77% 81.58%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.71% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.51% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL255 P29275 Adenosine A2b receptor 84.35% 98.59%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.10% 85.11%
CHEMBL1801 P00747 Plasminogen 84.03% 92.44%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.83% 96.67%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.82% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.38% 97.25%
CHEMBL3384 Q16512 Protein kinase N1 82.82% 80.71%
CHEMBL230 P35354 Cyclooxygenase-2 81.70% 89.63%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.61% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.20% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.95% 89.67%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.76% 95.64%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.26% 97.53%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.09% 93.56%

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 6446119
LOTUS LTS0204381
wikiData Q105274049