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Hbslywhwoubnad-uzwyezlysa-

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 c02b73bb-4d77-4a41-9c56-c257c2949193
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5-[(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H70O31/c1-25-38(65)42(69)45(72)53(78-25)79-31-16-10-28(11-17-31)13-19-37(64)83-48-35(23-76-26(2)61)82-56(50(85-55-47(74)44(71)40(67)33(21-59)81-55)49(48)84-54-46(73)43(70)39(66)32(20-58)80-54)88-57(24-77-36(63)18-12-27-8-14-30(62)15-9-27)51(41(68)34(22-60)87-57)86-52(75)29-6-4-3-5-7-29/h3-19,25,32-35,38-51,53-56,58-60,62,65-74H,20-24H2,1-2H3/b18-12+,19-13+/t25-,32+,33+,34+,35+,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49-,50+,51-,53-,54-,55-,56+,57-/m0/s1
InChI Key HBSLYWHWOUBNAD-UZWYEZLYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H70O31
Molecular Weight 1251.10 g/mol
Exact Mass 1250.39010543 g/mol
Topological Polar Surface Area (TPSA) 471.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -4.87
H-Bond Acceptor 31
H-Bond Donor 14
Rotatable Bonds 22

Synonyms

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InChI=1/C57H70O31/c1-25-38(65)42(69)45(72)53(78-25)79-31-16-10-28(11-17-31)13-19-37(64)83-48-35(23-76-26(2)61)82-56(50(85-55-47(74)44(71)40(67)33(21-59)81-55)49(48)84-54-46(73)43(70)39(66)32(20-58)80-54)88-57(24-77-36(63)18-12-27-8-14-30(62)15-9-27)51(41(

2D Structure

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2D Structure of Hbslywhwoubnad-uzwyezlysa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7327 73.27%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.8104 81.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8878 88.78%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.6117 61.17%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.8474 84.74%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.8853 88.53%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.9062 90.62%
CYP2C8 inhibition + 0.8600 86.00%
CYP inhibitory promiscuity - 0.7689 76.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.8337 83.37%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7948 79.48%
Micronuclear - 0.6126 61.26%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8515 85.15%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6958 69.58%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding + 0.6257 62.57%
Glucocorticoid receptor binding + 0.6996 69.96%
Aromatase binding + 0.5296 52.96%
PPAR gamma + 0.7942 79.42%
Honey bee toxicity - 0.6264 62.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9768 97.68%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.17% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 99.12% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.97% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.66% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.08% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.07% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.00% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.25% 94.73%
CHEMBL4208 P20618 Proteasome component C5 89.84% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.82% 89.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.90% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.64% 94.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.52% 97.36%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.43% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.12% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.09% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.72% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.56% 94.80%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.03% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.36% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.93% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.52% 95.50%

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.
Polygala myrtifolia

Cross-Links

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PubChem 10953321
LOTUS LTS0222850
wikiData Q105025466