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[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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 6a719633-60c4-433f-808e-3eeaca20b26f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O18/c1-14-26(42)34(54-35-31(47)29(45)27(43)23(53-35)13-49-24(41)9-3-15-2-8-19(38)20(39)10-15)32(48)36(50-14)51-18-11-21(40)25-22(12-18)52-33(30(46)28(25)44)16-4-6-17(37)7-5-16/h2-12,14,23,26-27,29,31-32,34-40,42-43,45-48H,13H2,1H3/b9-3+/t14-,23-,26+,27-,29+,31-,32+,34-,35+,36-/m1/s1
InChI Key UAYBWCDHSKVGCF-VKSKXUSDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O18
Molecular Weight 756.70 g/mol
Exact Mass 756.19016430 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6R)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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 + 0.5706 57.06%
Caco-2 - 0.8913 89.13%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6748 67.48%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8696 86.96%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9004 90.04%
P-glycoprotein inhibitior + 0.6305 63.05%
P-glycoprotein substrate + 0.6272 62.72%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9233 92.33%
CYP2C9 inhibition - 0.8185 81.85%
CYP2C19 inhibition - 0.8650 86.50%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.8789 87.89%
CYP inhibitory promiscuity - 0.7166 71.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8089 80.89%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9824 98.24%
Acute Oral Toxicity (c) III 0.5286 52.86%
Estrogen receptor binding + 0.7876 78.76%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding + 0.5500 55.00%
Glucocorticoid receptor binding + 0.6483 64.83%
Aromatase binding + 0.6136 61.36%
PPAR gamma + 0.7439 74.39%
Honey bee toxicity - 0.6935 69.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9691 96.91%

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 99.98% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.88% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.13% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.09% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.51% 95.64%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL3194 P02766 Transthyretin 93.87% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.73% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.65% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.34% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.09% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.79% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.46% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.35% 80.78%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.88% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.80% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.54% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.22% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.51% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.64% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.61% 94.80%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.40% 94.33%
CHEMBL4208 P20618 Proteasome component C5 82.09% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.87% 94.00%

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.
Clematis terniflora

Cross-Links

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PubChem 163189399
LOTUS LTS0034090
wikiData Q105269130