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2-[(21Z)-30-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(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

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 a8f2a654-0580-4ad0-9473-392bd5d48608
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(21Z)-30-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(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/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22-
InChI Key HRIFYBRRXQXAKA-BIKKEBSBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H57N13O16S5
Molecular Weight 1352.50 g/mol
Exact Mass 1351.26497865 g/mol
Topological Polar Surface Area (TPSA) 547.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 28
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(21Z)-30-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6959 69.59%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4916 49.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9617 96.17%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8663 86.63%
CYP3A4 substrate + 0.7610 76.10%
CYP2C9 substrate - 0.8066 80.66%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.8168 81.68%
CYP2C9 inhibition - 0.7464 74.64%
CYP2C19 inhibition - 0.7119 71.19%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.8140 81.40%
CYP2C8 inhibition + 0.8452 84.52%
CYP inhibitory promiscuity - 0.7612 76.12%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5102 51.02%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7029 70.29%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8364 83.64%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9016 90.16%
Acute Oral Toxicity (c) III 0.5753 57.53%
Estrogen receptor binding + 0.6161 61.61%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.7451 74.51%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.7355 73.55%
PPAR gamma + 0.8132 81.32%
Honey bee toxicity - 0.5996 59.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9576 95.76%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.74% 93.03%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.42% 96.21%
CHEMBL240 Q12809 HERG 97.97% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 97.84% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.22% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.16% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.71% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.66% 83.10%
CHEMBL213 P08588 Beta-1 adrenergic receptor 96.27% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 95.72% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.60% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.30% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 94.26% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.35% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.97% 99.15%
CHEMBL261 P00915 Carbonic anhydrase I 92.55% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.06% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.53% 91.19%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 90.22% 81.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.69% 95.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.53% 93.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.36% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.91% 100.00%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 88.81% 98.21%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.67% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.15% 92.62%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 86.95% 80.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.90% 95.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.57% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.54% 96.77%
CHEMBL3384 Q16512 Protein kinase N1 83.27% 80.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.03% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.03% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 82.44% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.48% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.22% 91.24%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.19% 90.95%
CHEMBL5028 O14672 ADAM10 81.04% 97.50%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.97% 92.68%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.19% 95.48%

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 136709105
LOTUS LTS0139490
wikiData Q105032674