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[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-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 beca23ec-fe18-4b3e-a624-9e22322d142e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H52O24/c1-21-37(60)40(63)42(65)49(68-21)67-20-33-38(61)46(73-35(59)16-8-24-5-12-27(53)13-6-24)48(75-50-43(66)41(64)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-39(62)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37-38,40-44,46,48-57,60-61,63-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22-,33+,37-,38-,40+,41-,42+,43+,44-,46-,48+,49+,50-,51-/m0/s1
InChI Key NSOXFPIGIUWTDU-SCYPOZLLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H52O24
Molecular Weight 1048.90 g/mol
Exact Mass 1048.28485252 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-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 + 0.5518 55.18%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7776 77.76%
P-glycoprotein inhibitior + 0.7199 71.99%
P-glycoprotein substrate + 0.7024 70.24%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8793 87.93%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.8980 89.80%
CYP inhibitory promiscuity - 0.6969 69.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6821 68.21%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.8303 83.03%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7087 70.87%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9650 96.50%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7753 77.53%
Androgen receptor binding + 0.6777 67.77%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.6671 66.71%
Aromatase binding + 0.5895 58.95%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.6644 66.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9750 97.50%

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 99.76% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.18% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.16% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL3194 P02766 Transthyretin 94.90% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.84% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.28% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.18% 95.64%
CHEMBL242 Q92731 Estrogen receptor beta 91.14% 98.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.49% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.10% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.08% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.83% 94.80%
CHEMBL4208 P20618 Proteasome component C5 84.51% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.98% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.89% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.63% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.63% 97.36%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.55% 95.50%

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 21576262
LOTUS LTS0136227
wikiData Q105185179