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Nocathiacin IV

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 ea1443a9-95ac-4370-a7c2-90239751f990
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H57N13O17S5/c1-21(72)37-50(78)68-38(22(2)83-7)53-64-32(20-92-53)49(77)69-41-43-44(88-35-12-58(4,81)45(70(5)6)23(3)87-35)57(80)85-13-24-9-8-10-33-36(24)26(14-84-43)42(71(33)82)56(79)86-15-27(60-47(75)30-19-93-55(41)65-30)52-61-28(16-90-52)39-25(51-63-31(18-89-51)48(76)67-37)11-34(73)40(66-39)54-62-29(17-91-54)46(59)74/h8-11,16-21,23,27,35,37,41,43-45,72-73,81-82H,12-15H2,1-7H3,(H2,59,74)(H,60,75)(H,67,76)(H,68,78)(H,69,77)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,58+/m1/s1
InChI Key FSNODJXNXRVAMV-PYICNBCASA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C58H57N13O17S5
Molecular Weight 1368.50 g/mol
Exact Mass 1367.25989327 g/mol
Topological Polar Surface Area (TPSA) 557.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 30
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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nocathiacin 4
RefChem:166302
400650-12-6
2-((1S,18S,21E,28S,29S,30S)-30-((2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-9,52-dihydroxy-18-((1R)-1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo(26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39)heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl)-1,3-thiazole-4-carboxamide
CHEMBL527060
SCHEMBL29711286
FSNODJXNXRVAMV-PYICNBCASA-N

2D Structure

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2D Structure of Nocathiacin IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5900 59.00%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4985 49.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8176 81.76%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.8665 86.65%
CYP3A4 substrate + 0.7597 75.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.5289 52.89%
CYP2C9 inhibition - 0.6855 68.55%
CYP2C19 inhibition - 0.6401 64.01%
CYP2D6 inhibition - 0.8686 86.86%
CYP1A2 inhibition - 0.7616 76.16%
CYP2C8 inhibition + 0.8444 84.44%
CYP inhibitory promiscuity - 0.6524 65.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5058 50.58%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7506 75.06%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5503 55.03%
skin sensitisation - 0.8261 82.61%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8687 86.87%
Acute Oral Toxicity (c) III 0.5674 56.74%
Estrogen receptor binding + 0.5914 59.14%
Androgen receptor binding + 0.7801 78.01%
Thyroid receptor binding + 0.7650 76.50%
Glucocorticoid receptor binding + 0.8066 80.66%
Aromatase binding + 0.7569 75.69%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.5973 59.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9718 97.18%

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 99.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.89% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.05% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.84% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.03% 89.00%
CHEMBL261 P00915 Carbonic anhydrase I 96.11% 96.76%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 95.68% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.37% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.29% 93.10%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.63% 83.10%
CHEMBL1951 P21397 Monoamine oxidase A 94.33% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.26% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.55% 96.77%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.41% 99.15%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 93.25% 80.96%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.14% 96.21%
CHEMBL240 Q12809 HERG 92.49% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.77% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.68% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.35% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.90% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.67% 94.45%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 89.78% 80.00%
CHEMBL3384 Q16512 Protein kinase N1 89.72% 80.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.69% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.68% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.11% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 88.19% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.82% 96.67%
CHEMBL2535 P11166 Glucose transporter 86.23% 98.75%
CHEMBL3474 P14555 Phospholipase A2 group IIA 85.35% 94.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.81% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.22% 97.79%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.35% 90.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.23% 92.88%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.68% 92.68%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 82.35% 81.58%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.23% 95.34%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.65% 94.42%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.60% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.95% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.41% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 136184175
LOTUS LTS0016559
wikiData Q105000793