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3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one

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 06bf235a-591c-4020-adf3-2bf8bf9e3335
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(CO6)O)O)O)O)O)O)O
InChI InChI=1S/C32H38O19/c1-9-19(37)23(41)26(44)31(46-9)49-16-4-3-11(5-13(16)34)27-28(22(40)18-14(35)6-12(33)7-17(18)48-27)50-32-29(24(42)20(38)10(2)47-32)51-30-25(43)21(39)15(36)8-45-30/h3-7,9-10,15,19-21,23-26,29-39,41-44H,8H2,1-2H3
InChI Key JIINARRBYAJOMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O19
Molecular Weight 726.60 g/mol
Exact Mass 726.20072898 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.55
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6973 69.73%
Caco-2 - 0.9095 90.95%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6781 67.81%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.9162 91.62%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7673 76.73%
P-glycoprotein inhibitior - 0.4672 46.72%
P-glycoprotein substrate + 0.6486 64.86%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.7354 73.54%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8819 88.19%
CYP2C9 inhibition - 0.9561 95.61%
CYP2C19 inhibition - 0.9454 94.54%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition + 0.8275 82.75%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6803 68.03%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.8024 80.24%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.5137 51.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7437 74.37%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.9233 92.33%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9313 93.13%
Acute Oral Toxicity (c) III 0.6297 62.97%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.5889 58.89%
Thyroid receptor binding + 0.5210 52.10%
Glucocorticoid receptor binding + 0.5665 56.65%
Aromatase binding + 0.5308 53.08%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.7383 73.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.8821 88.21%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.17% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.63% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.22% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.95% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.63% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.91% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.52% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.39% 94.75%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.35% 95.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.07% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.03% 95.56%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.10% 95.53%
CHEMBL3194 P02766 Transthyretin 86.33% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.22% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.05% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.65% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.62% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.94% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.54% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.30% 97.36%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.45% 83.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.32% 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.
Ziziphus spina-christi

Cross-Links

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PubChem 74978205
LOTUS LTS0025042
wikiData Q105129100