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(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

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 38fe7e9d-befd-4853-bad7-f6a543a955a2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14-,16+,18-,19-,21-,22+,23+,25+,27+,28+/m0/s1
InChI Key FBOLUQCMQZDDDO-WFSNETERSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O17
Molecular Weight 638.50 g/mol
Exact Mass 638.14829948 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5915 59.15%
Caco-2 - 0.9165 91.65%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior - 0.6961 69.61%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9835 98.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6804 68.04%
P-glycoprotein inhibitior - 0.4644 46.44%
P-glycoprotein substrate - 0.7266 72.66%
CYP3A4 substrate + 0.6412 64.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.8902 89.02%
CYP2C19 inhibition - 0.9278 92.78%
CYP2D6 inhibition - 0.9639 96.39%
CYP1A2 inhibition - 0.9238 92.38%
CYP2C8 inhibition + 0.8000 80.00%
CYP inhibitory promiscuity - 0.8531 85.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6954 69.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.8345 83.45%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis + 0.5336 53.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8000 80.00%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.7573 75.73%
skin sensitisation - 0.9384 93.84%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9468 94.68%
Acute Oral Toxicity (c) III 0.6154 61.54%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.6457 64.57%
Thyroid receptor binding - 0.5246 52.46%
Glucocorticoid receptor binding - 0.4721 47.21%
Aromatase binding - 0.5237 52.37%
PPAR gamma + 0.6299 62.99%
Honey bee toxicity - 0.8086 80.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7782 77.82%

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 99.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.91% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.77% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.43% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.23% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.97% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.28% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.95% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.50% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.39% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.24% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.71% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.90% 95.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.73% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.60% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.52% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.68% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 82.86% 93.31%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.84% 81.11%
CHEMBL3194 P02766 Transthyretin 81.42% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.17% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.11% 97.09%

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.
Alyssum turkestanicum

Cross-Links

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PubChem 163103940
LOTUS LTS0019752
wikiData Q104992767