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[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 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 13e49644-52da-4e01-a644-755e90aff15e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)OC5C(C(CO5)(CO)O)O)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)OC5C(C(CO5)(CO)O)O)O)O
InChI InChI=1S/C29H32O16/c1-12(31)40-9-21-23(35)24(36)25(45-28-26(37)29(38,10-30)11-41-28)27(44-21)42-14-6-16(33)22-17(34)8-19(43-20(22)7-14)13-3-4-18(39-2)15(32)5-13/h3-8,21,23-28,30,32-33,35-38H,9-11H2,1-2H3
InChI Key FGALOZIRMNCSRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O16
Molecular Weight 636.60 g/mol
Exact Mass 636.16903493 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.91
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7106 71.06%
Caco-2 - 0.8904 89.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5613 56.13%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.9178 91.78%
OATP1B3 inhibitior + 0.9650 96.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8165 81.65%
P-glycoprotein inhibitior + 0.6015 60.15%
P-glycoprotein substrate + 0.6717 67.17%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.8258 82.58%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition - 0.8802 88.02%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.9029 90.29%
CYP2C8 inhibition + 0.7686 76.86%
CYP inhibitory promiscuity - 0.8802 88.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.8120 81.20%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.5036 50.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7078 70.78%
Micronuclear + 0.5533 55.33%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8244 82.44%
Acute Oral Toxicity (c) III 0.6347 63.47%
Estrogen receptor binding + 0.8800 88.00%
Androgen receptor binding + 0.6251 62.51%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.6833 68.33%
Aromatase binding + 0.6510 65.10%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8666 86.66%

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 99.37% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.15% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.84% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.71% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 95.46% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.54% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.13% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.33% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.59% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 87.62% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.05% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.69% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.23% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.86% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.66% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.45% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 84.30% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.04% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.91% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.05% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.86% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 80.74% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.55% 92.50%

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.
Paullinia pinnata

Cross-Links

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PubChem 74977730
LOTUS LTS0088187
wikiData Q104994778