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(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 028942c0-79d7-457c-a9ce-4a9eb0fd2f82
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O20/c31-6-13-16(34)17(35)20(38)27(46-13)49-23-14(7-32)47-28(22(40)19(23)37)50-24-15(9-44-29-25(41)30(42,10-33)11-45-29)48-26(21(39)18(24)36)43-8-12-4-2-1-3-5-12/h1-5,13-29,31-42H,6-11H2/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29-,30-/m1/s1
InChI Key MHUMCRLKQGWJNT-IXERJDBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O20
Molecular Weight 726.70 g/mol
Exact Mass 726.25824385 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -6.10
Atomic LogP (AlogP) -6.88
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8983 89.83%
Caco-2 - 0.8986 89.86%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.7095 70.95%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5874 58.74%
P-glycoprotein inhibitior - 0.4621 46.21%
P-glycoprotein substrate - 0.8045 80.45%
CYP3A4 substrate + 0.6080 60.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8258 82.58%
CYP3A4 inhibition - 0.9421 94.21%
CYP2C9 inhibition - 0.9204 92.04%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.9391 93.91%
CYP2C8 inhibition + 0.5713 57.13%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5926 59.26%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.8548 85.48%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8720 87.20%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.8246 82.46%
skin sensitisation - 0.9060 90.60%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.6798 67.98%
Acute Oral Toxicity (c) III 0.5549 55.49%
Estrogen receptor binding + 0.7585 75.85%
Androgen receptor binding + 0.6215 62.15%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5450 54.50%
Aromatase binding + 0.6347 63.47%
PPAR gamma + 0.6852 68.52%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6150 61.50%

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 98.09% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.44% 95.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.93% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.79% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.52% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.62% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.45% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.47% 94.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.95% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.29% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3891 P07384 Calpain 1 82.19% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.43% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 81.11% 94.73%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.00% 93.81%

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 162899965
LOTUS LTS0010248
wikiData Q105164167