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N'-[2-[30-(5-amino-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-carbonyl]oxamide

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 2eaf9873-a3cb-42c0-ba3c-8a0dbfeece7f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name N'-[2-[30-(5-amino-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-carbonyl]oxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H54N14O18S5/c1-19(73)35-49(80)70-36(20(2)85-5)53-65-30(17-93-53)47(78)71-40-41-42(90-33-10-58(4,84)43(59)21(3)89-33)57(83)87-11-22-7-6-8-25-34(22)24(12-86-41)38(61-25)56(82)88-13-26(62-45(76)28-16-95-55(40)67-28)52-63-27(14-92-52)37-23(51-64-29(15-91-51)46(77)69-35)9-32(74)39(68-37)54-66-31(18-94-54)48(79)72-50(81)44(60)75/h6-9,14-19,21,26,33,35,40-43,61,73-74,84H,10-13,59H2,1-5H3,(H2,60,75)(H,62,76)(H,69,77)(H,70,80)(H,71,78)(H,72,79,81)
InChI Key JLVQHFRHPZEAPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H54N14O18S5
Molecular Weight 1395.50 g/mol
Exact Mass 1394.23440680 g/mol
Topological Polar Surface Area (TPSA) 616.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 30
H-Bond Donor 11
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-[2-[30-(5-amino-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-carbonyl]oxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6396 63.96%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.3505 35.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.8662 86.62%
CYP3A4 substrate + 0.7617 76.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.7981 79.81%
CYP2C9 inhibition - 0.7048 70.48%
CYP2C19 inhibition - 0.6666 66.66%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.7892 78.92%
CYP2C8 inhibition + 0.8599 85.99%
CYP inhibitory promiscuity - 0.5816 58.16%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5108 51.08%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6985 69.85%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7154 71.54%
Acute Oral Toxicity (c) III 0.5636 56.36%
Estrogen receptor binding + 0.5592 55.92%
Androgen receptor binding + 0.7784 77.84%
Thyroid receptor binding + 0.7586 75.86%
Glucocorticoid receptor binding + 0.7990 79.90%
Aromatase binding + 0.7740 77.40%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.6065 60.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9366 93.66%

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 99.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.81% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.20% 83.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.95% 96.21%
CHEMBL1951 P21397 Monoamine oxidase A 97.77% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.63% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 97.23% 80.96%
CHEMBL213 P08588 Beta-1 adrenergic receptor 97.20% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 96.70% 85.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.56% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.13% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.50% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.05% 99.15%
CHEMBL2535 P11166 Glucose transporter 93.90% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.69% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.27% 97.31%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.10% 92.62%
CHEMBL3384 Q16512 Protein kinase N1 91.48% 80.71%
CHEMBL240 Q12809 HERG 91.44% 89.76%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.47% 91.24%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.53% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.00% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 86.07% 92.98%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.27% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.00% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.83% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.71% 95.64%
CHEMBL1937 Q92769 Histone deacetylase 2 84.62% 94.75%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.51% 81.14%
CHEMBL4531 P17931 Galectin-3 84.00% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.63% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.20% 93.10%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.20% 96.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.70% 88.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.43% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.95% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.45% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.08% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.42% 96.77%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.37% 90.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.25% 92.68%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.19% 89.67%

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 162842165
LOTUS LTS0055889
wikiData Q104169664