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Cyclothiazomycin B1

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 ffbf065f-ad9b-4016-88df-8807edc8edc2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6-,29-7-/t25-,30-,32-,33+,34?,35+,39-,40-,61?/m0/s1
InChI Key GMFKDKZZMAPRGJ-GLERVACHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H69N21O13S7
Molecular Weight 1528.80 g/mol
Exact Mass 1527.3428696 g/mol
Topological Polar Surface Area (TPSA) 699.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.02
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 7

Synonyms

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RefChem:130013
(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-13,28,34,37,40,49,53,60,63-nonahydroxy-55-(2-hydroxy-2-iminoethyl)-33,51-dimethyl-15-methylidene-43-oxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo(31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48)henheptaconta-1(52),2,4(66),5(71),7,9(70),13,16(69),18,20(68),22,24(67),28,34,37,40,49,53,56(65),60,63-henicosaene-30-carboxylic acid
(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo(31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48)henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
CHEMBL1819626
CHEBI:211166

2D Structure

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2D Structure of Cyclothiazomycin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6446 64.46%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5939 59.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8034 80.34%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9718 97.18%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8821 88.21%
CYP3A4 substrate + 0.7544 75.44%
CYP2C9 substrate - 0.6129 61.29%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.9128 91.28%
CYP2C9 inhibition - 0.7811 78.11%
CYP2C19 inhibition - 0.7611 76.11%
CYP2D6 inhibition - 0.9048 90.48%
CYP1A2 inhibition - 0.7593 75.93%
CYP2C8 inhibition + 0.8642 86.42%
CYP inhibitory promiscuity - 0.9536 95.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5686 56.86%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6289 62.89%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8846 88.46%
Acute Oral Toxicity (c) III 0.5517 55.17%
Estrogen receptor binding - 0.5231 52.31%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.7716 77.16%
Glucocorticoid receptor binding + 0.8111 81.11%
Aromatase binding + 0.7996 79.96%
PPAR gamma + 0.7708 77.08%
Honey bee toxicity - 0.6239 62.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9536 95.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.83% 93.03%
CHEMBL2581 P07339 Cathepsin D 98.69% 98.95%
CHEMBL1628481 P35414 Apelin receptor 98.17% 97.89%
CHEMBL4040 P28482 MAP kinase ERK2 98.09% 83.82%
CHEMBL3524 P56524 Histone deacetylase 4 98.00% 92.97%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 97.84% 95.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.18% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.21% 86.33%
CHEMBL3012 Q13946 Phosphodiesterase 7A 95.21% 99.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.95% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.21% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 93.90% 94.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 93.59% 85.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.44% 97.53%
CHEMBL3384 Q16512 Protein kinase N1 93.29% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.12% 95.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.99% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.34% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.75% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.29% 97.64%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.49% 96.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.94% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.50% 92.94%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 87.79% 88.33%
CHEMBL2443 P49862 Kallikrein 7 86.96% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.68% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.61% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.32% 95.83%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.83% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.97% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.51% 82.38%
CHEMBL340 P08684 Cytochrome P450 3A4 82.78% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 82.59% 95.93%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.74% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.62% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.34% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.47% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.38% 95.50%

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 56682060
LOTUS LTS0202790
wikiData Q77492964