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A-90289 B

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 504dfedb-705d-40c4-bb17-c337a5c5a375
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfooxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H87N5O25S/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(77-34(60)22-28(3)23-35(61)80-52-47(75-9)46(74-8)42(73-7)29(4)76-52)24-36(62)78-32-26-56(5)38(48(66)57(6)37(32)50(67)68)43(82-51-40(64)39(63)31(25-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-21-20-33(59)55-53(58)69/h20-21,27-32,37-47,49,51-52,63-65H,10-19,22-26,54H2,1-9H3,(H,67,68)(H,55,59,69)(H,70,71,72)
InChI Key ICPWKXYVIFCCOW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H87N5O25S
Molecular Weight 1226.30 g/mol
Exact Mass 1225.54108445 g/mol
Topological Polar Surface Area (TPSA) 412.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 26
H-Bond Donor 7
Rotatable Bonds 32

Synonyms

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2-(((5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl)oxy)(3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulfooxy)oxolan-2-yl)methyl)-1,4-dimethyl-6-((14-methyl-3-((3-methyl-5-oxo-5-((3,4,5-trimethoxy-6-methyloxan-2-yl)oxy)pentanoyl)oxy)pentadecanoyl)oxy)-3-oxo-1,4-diazepane-5-carboxylate
2-(((5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl)oxy)(3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulphooxy)oxolan-2-yl)methyl)-1,4-dimethyl-6-((14-methyl-3-((3-methyl-5-oxo-5-((3,4,5-trimethoxy-6-methyloxan-2-yl)oxy)pentanoyl)oxy)pentadecanoyl)oxy)-3-oxo-1,4-diazepane-5-carboxylate
2-(((5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl)oxy)(3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulphooxy)oxolan-2-yl)methyl)-1,4-dimethyl-6-((14-methyl-3-((3-methyl-5-oxo-5-((3,4,5-trimethoxy-6-methyloxan-2-yl)oxy)pentanoyl)oxy)pentadecanoyl)oxy)-3-oxo-1,4-diazepane-5-carboxylic acid
2-({[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulfooxy)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[14-methyl-3-({3-methyl-5-oxo-5-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]pentanoyl}oxy)pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylate
2-({[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulphooxy)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[14-methyl-3-({3-methyl-5-oxo-5-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]pentanoyl}oxy)pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylate
2-({[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-4-(sulphooxy)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[14-methyl-3-({3-methyl-5-oxo-5-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]pentanoyl}oxy)pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
RefChem:108401
CHEBI:209244
2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulooxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid

2D Structure

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2D Structure of A-90289 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5155 51.55%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.3817 38.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8305 83.05%
OATP1B3 inhibitior + 0.9176 91.76%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.8538 85.38%
CYP3A4 inhibition - 0.5603 56.03%
CYP2C9 inhibition - 0.7230 72.30%
CYP2C19 inhibition - 0.7068 70.68%
CYP2D6 inhibition - 0.8463 84.63%
CYP1A2 inhibition - 0.7551 75.51%
CYP2C8 inhibition + 0.7504 75.04%
CYP inhibitory promiscuity - 0.8215 82.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7176 71.76%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9210 92.10%
Acute Oral Toxicity (c) III 0.5855 58.55%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.6622 66.22%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.8193 81.93%
Honey bee toxicity - 0.6586 65.86%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9380 93.80%

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
CHEMBL2581 P07339 Cathepsin D 99.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.00% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.41% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.39% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.94% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.92% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.81% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 89.44% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.34% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.31% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.91% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.45% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.38% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.54% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.49% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.11% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 83.38% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 82.03% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.69% 100.00%
CHEMBL5028 O14672 ADAM10 81.65% 97.50%

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 102109018
LOTUS LTS0131281
wikiData Q77518387