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[5-(3,5-Diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

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 d9b41688-27b7-4d4f-8d78-995fe0823c13
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [5-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H60O27/c1-19-34(59)37(62)39(64)49(69-19)68-18-31-45(77-32(58)15-8-24-6-11-26(55)12-7-24)42(67)48(79-51-47(73-23(5)54)41(66)43(21(3)71-51)72-22(4)53)52(76-31)78-46-36(61)33-29(57)16-28(74-50-40(65)38(63)35(60)20(2)70-50)17-30(33)75-44(46)25-9-13-27(56)14-10-25/h6-17,19-21,31,34-35,37-43,45,47-52,55-57,59-60,62-67H,18H2,1-5H3
InChI Key WAAFSYROHRCMKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H60O27
Molecular Weight 1117.00 g/mol
Exact Mass 1116.33219663 g/mol
Topological Polar Surface Area (TPSA) 402.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.93
H-Bond Acceptor 27
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(3,5-Diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4658 46.58%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6895 68.95%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.8948 89.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8799 87.99%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate + 0.7166 71.66%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 0.8155 81.55%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.9189 91.89%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.9155 91.55%
CYP2C8 inhibition + 0.8491 84.91%
CYP inhibitory promiscuity - 0.6053 60.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6364 63.64%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.8378 83.78%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8943 89.43%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9249 92.49%
Acute Oral Toxicity (c) III 0.5960 59.60%
Estrogen receptor binding + 0.8073 80.73%
Androgen receptor binding + 0.6886 68.86%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.7010 70.10%
Aromatase binding + 0.5439 54.39%
PPAR gamma + 0.7829 78.29%
Honey bee toxicity - 0.6578 65.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9737 97.37%

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 99.61% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.06% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.12% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.28% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 94.81% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.77% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.54% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL3194 P02766 Transthyretin 89.30% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.95% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.78% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.48% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.95% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.75% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.55% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.88% 90.00%
CHEMBL242 Q92731 Estrogen receptor beta 85.78% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.32% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.20% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.53% 81.11%

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 73122914
LOTUS LTS0217379
wikiData Q105300080