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Ristocetin A

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 49ab4ae9-1076-4212-9076-5541ff2a28ef
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)
InChI Key VUOPFFVAZTUEGW-UHFFFAOYSA-N
Popularity 52 references in papers

Physical and Chemical Properties

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Molecular Formula C95H110N8O44
Molecular Weight 2067.90 g/mol
Exact Mass 2067.6649436 g/mol
Topological Polar Surface Area (TPSA) 816.00 Ų
XlogP -6.50
Atomic LogP (AlogP) -6.50
H-Bond Acceptor 46
H-Bond Donor 29
Rotatable Bonds 16

Synonyms

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DTXSID801317931
11021-66-2
RefChem:883653
DTXCID101332851
32P08CBB99
methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-(3-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-18,21,26,31,35,38,44,49,54,56,59-undecahydroxy-30-methyl-47-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo(38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51)hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58-heptacosaene-52-carboxylate
methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-(3-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo(38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51)hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
Ristomycin A
Ristocetin A (sulfate)
SCHEMBL31241173
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ristocetin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8471 84.71%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Nucleus 0.8064 80.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9000 90.00%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8422 84.22%
CYP3A4 substrate + 0.7576 75.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.8691 86.91%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8747 87.47%
CYP2C8 inhibition + 0.8581 85.81%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6172 61.72%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8127 81.27%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7539 75.39%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.8937 89.37%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8452 84.52%
Acute Oral Toxicity (c) III 0.6935 69.35%
Estrogen receptor binding + 0.5579 55.79%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.7835 78.35%
Glucocorticoid receptor binding + 0.8260 82.60%
Aromatase binding + 0.7354 73.54%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.6063 60.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.8024 80.24%

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 99.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.24% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 99.14% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.77% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.95% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 96.04% 97.31%
CHEMBL1951 P21397 Monoamine oxidase A 95.90% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.34% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.73% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.20% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.18% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.56% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL4208 P20618 Proteasome component C5 92.05% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.43% 99.15%
CHEMBL2535 P11166 Glucose transporter 90.38% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.21% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.28% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 88.24% 91.19%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.60% 85.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.43% 95.83%
CHEMBL204 P00734 Thrombin 86.03% 96.01%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.79% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.94% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 84.30% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.31% 97.28%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.01% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.06% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.23% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.24% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16131418
LOTUS LTS0096050
wikiData Q105297347