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[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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 51bf342a-cbf4-42ee-9cc8-5fa6a638bcc9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O17/c1-15-26(42)28(44)30(46)35(49-15)48-14-23-33(52-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)36(51-23)53-34-27(43)25-21(40)12-20(39)13-22(25)50-32(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-31,33,35-40,42,44-47H,14H2,1H3/b11-4+/t15-,23+,26-,28+,29+,30+,31+,33-,35-,36-/m0/s1
InChI Key ZTNSLUBWMOQPPH-WPMXTELTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O17
Molecular Weight 740.70 g/mol
Exact Mass 740.19524968 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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 + 0.5554 55.54%
Caco-2 - 0.9107 91.07%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7041 70.41%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9624 96.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7718 77.18%
P-glycoprotein inhibitior + 0.6078 60.78%
P-glycoprotein substrate + 0.6401 64.01%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.8189 81.89%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.8518 85.18%
CYP2C9 inhibition - 0.6704 67.04%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.9008 90.08%
CYP2C8 inhibition + 0.8829 88.29%
CYP inhibitory promiscuity - 0.5698 56.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6370 63.70%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.8168 81.68%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5307 53.07%
Human Ether-a-go-go-Related Gene inhibition - 0.3767 37.67%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9420 94.20%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.6865 68.65%
Thyroid receptor binding + 0.5220 52.20%
Glucocorticoid receptor binding + 0.5856 58.56%
Aromatase binding + 0.5767 57.67%
PPAR gamma + 0.7087 70.87%
Honey bee toxicity - 0.7312 73.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9666 96.66%

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 99.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.05% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 98.30% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.08% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL3194 P02766 Transthyretin 94.98% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.71% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.71% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.06% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.80% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.56% 96.00%
CHEMBL242 Q92731 Estrogen receptor beta 87.38% 98.35%
CHEMBL4208 P20618 Proteasome component C5 85.96% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.84% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.91% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.27% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.85% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.59% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.98% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.87% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.54% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.07% 99.15%

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.
Strychnos variabilis

Cross-Links

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PubChem 163190638
LOTUS LTS0096296
wikiData Q105383050