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[(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

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 21105b8d-99fb-4d02-9bca-032db7365617
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H106N2O24/c1-8-27-45(43(69)30-23-18-15-17-22-29-42(68)28-21-16-13-11-9-10-12-14-19-24-31-49(71)62-32-25-20-26-33-63(6)7)84-60-56(87-59-52(74)50(72)46(35-77-59)80-38(2)64)54(44(70)34-76-60)86-58-53(75)51(73)47(36-78-58)85-61-57(83-41(5)67)55(82-40(4)66)48(37-79-61)81-39(3)65/h43-48,50-61,69-70,72-75H,8-37H2,1-7H3,(H,62,71)/t43-,44+,45-,46-,47+,48-,50-,51-,52+,53+,54-,55-,56+,57+,58-,59-,60-,61-/m0/s1
InChI Key GCJCKASGHCWAOX-FURFJLPVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H106N2O24
Molecular Weight 1251.50 g/mol
Exact Mass 1250.71355225 g/mol
Topological Polar Surface Area (TPSA) 350.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 25
H-Bond Donor 7
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5696 56.96%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5293 52.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.8974 89.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9462 94.62%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7625 76.25%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition + 0.5474 54.74%
CYP2C9 inhibition - 0.8847 88.47%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.8733 87.33%
CYP1A2 inhibition - 0.9445 94.45%
CYP2C8 inhibition + 0.4898 48.98%
CYP inhibitory promiscuity - 0.9906 99.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7930 79.30%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3719 37.19%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5391 53.91%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9086 90.86%
Acute Oral Toxicity (c) III 0.6863 68.63%
Estrogen receptor binding + 0.8370 83.70%
Androgen receptor binding + 0.5989 59.89%
Thyroid receptor binding + 0.5321 53.21%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding + 0.6300 63.00%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.6412 64.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.4373 43.73%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.76% 95.17%
CHEMBL2581 P07339 Cathepsin D 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.63% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.77% 93.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.52% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.27% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.95% 96.77%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 93.17% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.81% 91.19%
CHEMBL325 Q13547 Histone deacetylase 1 92.80% 95.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.86% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.85% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 91.63% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 91.59% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.40% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.33% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.10% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.48% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 89.81% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.24% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.19% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.99% 100.00%
CHEMBL1829 O15379 Histone deacetylase 3 88.88% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.47% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.74% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.73% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.83% 94.66%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.58% 95.36%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.18% 97.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.10% 82.50%
CHEMBL255 P29275 Adenosine A2b receptor 83.97% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.62% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.51% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.54% 94.45%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.23% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.74% 89.67%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.54% 95.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.35% 97.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.23% 96.33%
CHEMBL3629 P68400 Casein kinase II alpha 81.21% 98.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.15% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.94% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.15% 92.86%

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 10374181
LOTUS LTS0087481
wikiData Q105006316