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Cyclothiazomycin 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 2f22eaab-638e-4f94-b60d-e869ab138950
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(2-amino-2-oxoethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-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) CC=C1C(=O)NC2(C(=O)NC(C(=O)NCC(=O)NC(=C)C(=O)N3CCCC3C(=O)NC(C4=C(C=CC(=N4)C5=NC(=CS5)C6=NC(CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=NC(CS9)C(=O)NC(CS2)C(=O)O)C(=O)NC(C2=NC(CS2)C(=O)N1)CC(=O)N)C)CCCCN)C
SMILES (Isomeric) C/C=C\1/C(=O)N[C@@]2(C(=O)N[C@H](C(=O)NCC(=O)NC(=C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C4=C(C=CC(=N4)C5=NC(=CS5)C6=N[C@@H](CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=N[C@H](CS9)C(=O)N[C@@H](CS2)C(=O)O)C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N1)CC(=O)N)C)CCCCN)C
InChI InChI=1S/C60H67N19O13S7/c1-6-29-49(87)78-60(5)59(92)77-30(10-7-8-14-61)45(83)63-17-42(81)64-27(4)57(89)79-15-9-11-40(79)50(88)65-25(2)43-28(44(82)69-32(16-41(62)80)53-71-34(19-94-53)47(85)68-29)12-13-31(67-43)52-75-37(22-97-52)54-72-33(18-95-54)46(84)66-26(3)51-74-36(21-93-51)56-76-38(23-98-56)55-73-35(20-96-55)48(86)70-39(24-99-60)58(90)91/h6,12-13,21-23,25,30,32-35,39-40H,3-4,7-11,14-20,24,61H2,1-2,5H3,(H2,62,80)(H,63,83)(H,64,81)(H,65,88)(H,66,84)(H,68,85)(H,69,82)(H,70,86)(H,77,92)(H,78,87)(H,90,91)/b29-6-/t25-,30+,32+,33+,34+,35-,39+,40+,60+/m1/s1
InChI Key ZUDMXUJOZNUCIR-XRARMUINSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H67N19O13S7
Molecular Weight 1486.80 g/mol
Exact Mass 1485.3210715 g/mol
Topological Polar Surface Area (TPSA) 663.00 Ų
XlogP -2.20
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 27
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

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RefChem:130014
(12R,27S,30R,33S,36S,48S,51R,55S,59R,62Z)-36-(4-aminobutyl)-55-(2-amino-2-oxoethyl)-62-ethylidene-33,51-dimethyl-15,42-dimethylidene-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
SCHEMBL19228587
SCHEMBL29909740
CHEBI:222068

2D Structure

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2D Structure of Cyclothiazomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7825 78.25%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5415 54.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8024 80.24%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8773 87.73%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.9323 93.23%
CYP2C9 inhibition - 0.8285 82.85%
CYP2C19 inhibition - 0.8052 80.52%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.7687 76.87%
CYP2C8 inhibition + 0.8611 86.11%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7521 75.21%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7047 70.47%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5789 57.89%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7464 74.64%
Acute Oral Toxicity (c) III 0.5705 57.05%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7768 77.68%
Thyroid receptor binding + 0.7583 75.83%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.7887 78.87%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.6385 63.85%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9588 95.88%

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 99.09% 96.09%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 98.68% 95.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.41% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 97.45% 97.53%
CHEMBL2581 P07339 Cathepsin D 97.37% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.00% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 96.63% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.58% 93.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 95.91% 99.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.67% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.75% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.15% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 94.13% 83.82%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.11% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 93.97% 90.17%
CHEMBL325 Q13547 Histone deacetylase 1 93.87% 95.92%
CHEMBL3384 Q16512 Protein kinase N1 93.67% 80.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.51% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.88% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.51% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.80% 97.64%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.35% 91.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.13% 97.09%
CHEMBL1628481 P35414 Apelin receptor 87.69% 97.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.05% 97.25%
CHEMBL2443 P49862 Kallikrein 7 86.28% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.13% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.90% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.47% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.36% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.94% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.90% 91.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.96% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.39% 83.57%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.49% 90.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.75% 98.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.21% 82.38%
CHEMBL4530 P00488 Coagulation factor XIII 81.09% 96.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.84% 97.05%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.59% 90.95%

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 130317475
LOTUS LTS0006871
wikiData Q105383520