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[6-[6-(Acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-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 64b4deb0-b10a-472e-bd51-c8394c2b8fbb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [6-[6-(acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O20/c1-17(11-20-12-26(54-5)30(46)27(13-20)55-6)40(52)60-36-18(2)57-41(35(51)34(36)50)62-39-33(49)31(47)28(16-56-19(3)43)59-42(39)61-38-32(48)29-24(45)14-22(44)15-25(29)58-37(38)21-7-9-23(53-4)10-8-21/h7-15,18,28,31,33-36,39,41-42,44-47,49-51H,16H2,1-6H3
InChI Key XZFJZQVONDNVJB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O20
Molecular Weight 870.80 g/mol
Exact Mass 870.25824385 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-(Acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-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 + 0.7941 79.41%
Caco-2 - 0.8755 87.55%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5792 57.92%
OATP2B1 inhibitior - 0.7062 70.62%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8075 80.75%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate + 0.6937 69.37%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 0.8206 82.06%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.9352 93.52%
CYP2C9 inhibition - 0.7885 78.85%
CYP2C19 inhibition - 0.8012 80.12%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.8289 82.89%
CYP2C8 inhibition + 0.8620 86.20%
CYP inhibitory promiscuity - 0.6639 66.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7205 72.05%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.8018 80.18%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3768 37.68%
Micronuclear + 0.6092 60.92%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9493 94.93%
Acute Oral Toxicity (c) III 0.5102 51.02%
Estrogen receptor binding + 0.8145 81.45%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.6541 65.41%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9814 98.14%

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 99.84% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.91% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.53% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.52% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 96.81% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.63% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.35% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 95.72% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.27% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.49% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.88% 99.15%
CHEMBL3194 P02766 Transthyretin 90.25% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.08% 97.36%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.70% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.58% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.23% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.54% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.21% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 81.64% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.53% 95.89%

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.
Aerva javanica

Cross-Links

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PubChem 163007376
LOTUS LTS0172089
wikiData Q105344897