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[(2S,3S,4S,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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 e1d4a5b0-176d-439f-9f96-df93cb3088f4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3S,4S,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O23/c1-15-28(48)32(52)36(56)41(60-15)61-19-11-22(46)27-23(12-19)62-38(17-5-8-20(44)21(45)10-17)39(31(27)51)65-42-37(57)34(54)30(50)25(64-42)14-59-40-35(55)33(53)29(49)24(63-40)13-58-26(47)9-4-16-2-6-18(43)7-3-16/h2-12,15,24-25,28-30,32-37,40-46,48-50,52-57H,13-14H2,1H3/b9-4+/t15-,24-,25+,28-,29+,30+,32-,33-,34+,35-,36-,37-,40+,41-,42-/m0/s1
InChI Key DUPQCRJYJLYZCA-VHJQYWJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O23
Molecular Weight 918.80 g/mol
Exact Mass 918.24298771 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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 - 0.4913 49.13%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior + 0.9755 97.55%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6176 61.76%
P-glycoprotein inhibitior + 0.6927 69.27%
P-glycoprotein substrate + 0.6176 61.76%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9523 95.23%
CYP2C9 inhibition - 0.8158 81.58%
CYP2C19 inhibition - 0.8332 83.32%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.9065 90.65%
CYP2C8 inhibition + 0.8811 88.11%
CYP inhibitory promiscuity - 0.7075 70.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.8363 83.63%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8275 82.75%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8856 88.56%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9441 94.41%
Acute Oral Toxicity (c) III 0.5513 55.13%
Estrogen receptor binding + 0.7904 79.04%
Androgen receptor binding + 0.6592 65.92%
Thyroid receptor binding + 0.5257 52.57%
Glucocorticoid receptor binding + 0.6379 63.79%
Aromatase binding + 0.5993 59.93%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9636 96.36%

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 99.73% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.78% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.73% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL3194 P02766 Transthyretin 93.28% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.80% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.34% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.94% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.53% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.23% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.92% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.83% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.69% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.91% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.61% 91.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.47% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.69% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.81% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.47% 94.80%
CHEMBL4208 P20618 Proteasome component C5 82.47% 90.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.03% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.18% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.11% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.74% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 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.
Ochradenus baccatus

Cross-Links

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PubChem 163003417
LOTUS LTS0134978
wikiData Q104989360