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2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

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 d9ac9b9a-7e4e-44bf-8d61-7802ce75bedb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
IUPAC Name 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O.CC(C1C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O.CC(C(C(C(C=O)OC1C(C(C=C(O1)C(=O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O.CC(C1C(C(C(O1)O)OC2C(C(C=C(O2)C(=O)O)O)O)O)O.CC(C(C(C(C=O)OC1C(C(C=C(O1)C(=O)O)O)O)O)O)O
InChI InChI=1S/3C12H18O10/c1-3(13)8-7(16)9(11(19)21-8)22-12-6(15)4(14)2-5(20-12)10(17)18;1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;1-4(14)8(16)10(18)7(3-13)22-12-9(17)5(15)2-6(21-12)11(19)20/h2*2-4,6-9,11-16,19H,1H3,(H,17,18);2-5,7-10,12,14-18H,1H3,(H,19,20)
InChI Key QTFMZFFFDJZCGQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O30
Molecular Weight 966.80 g/mol
Exact Mass 966.26999030 g/mol
Topological Polar Surface Area (TPSA) 506.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -9.53
H-Bond Acceptor 27
H-Bond Donor 18
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2,4-dihydroxy-5-(1-hydroxyethyl)oxolan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid;3,4-dihydroxy-2-(3,4,5-trihydroxy-1-oxohexan-2-yl)oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6440 64.40%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7536 75.36%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9016 90.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9419 94.19%
P-glycoprotein inhibitior - 0.7013 70.13%
P-glycoprotein substrate - 0.5612 56.12%
CYP3A4 substrate + 0.6122 61.22%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.7108 71.08%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8064 80.64%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8857 88.57%
CYP2C8 inhibition - 0.6603 66.03%
CYP inhibitory promiscuity - 0.5869 58.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5758 57.58%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.8611 86.11%
Skin irritation - 0.7068 70.68%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6325 63.25%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5520 55.20%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7467 74.67%
Acute Oral Toxicity (c) III 0.4493 44.93%
Estrogen receptor binding - 0.5354 53.54%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.4943 49.43%
Glucocorticoid receptor binding - 0.5962 59.62%
Aromatase binding - 0.6868 68.68%
PPAR gamma - 0.5294 52.94%
Honey bee toxicity - 0.7059 70.59%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8925 89.25%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.55% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.02% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.54% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.80% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.50% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.55% 89.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.13% 87.67%
CHEMBL4208 P20618 Proteasome component C5 82.42% 90.00%
CHEMBL2581 P07339 Cathepsin D 81.79% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.17% 94.45%

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.
Arabidopsis thaliana

Cross-Links

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PubChem 163192725
LOTUS LTS0197605
wikiData Q105227682