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5,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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 c12d0f5b-1e38-4b8e-89fe-f69f4053fcdf
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 5,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36O16/c35-11-20-25(40)28(43)30(45)33(49-20)23-24(39)17(9-13-1-5-15(37)6-2-13)32-22(27(23)42)18(38)10-19(48-32)14-3-7-16(8-4-14)47-34-31(46)29(44)26(41)21(12-36)50-34/h1-8,10,20-21,25-26,28-31,33-37,39-46H,9,11-12H2/t20-,21-,25-,26-,28+,29+,30-,31-,33+,34-/m1/s1
InChI Key SQHLGKXVTSPZLS-CDQICGSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36O16
Molecular Weight 700.60 g/mol
Exact Mass 700.20033506 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.14
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5736 57.36%
Caco-2 - 0.9110 91.10%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.5625 56.25%
OATP1B1 inhibitior + 0.8120 81.20%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8771 87.71%
P-glycoprotein inhibitior + 0.6253 62.53%
P-glycoprotein substrate - 0.6658 66.58%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.6413 64.13%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.8092 80.92%
CYP inhibitory promiscuity - 0.7526 75.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.5899 58.99%
Human Ether-a-go-go-Related Gene inhibition + 0.8232 82.32%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8233 82.33%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding - 0.5076 50.76%
Glucocorticoid receptor binding - 0.6004 60.04%
Aromatase binding - 0.4886 48.86%
PPAR gamma + 0.7327 73.27%
Honey bee toxicity - 0.5753 57.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7958 79.58%

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 99.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.84% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 97.86% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.66% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.45% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.33% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.22% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.09% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.08% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.55% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.52% 86.92%
CHEMBL220 P22303 Acetylcholinesterase 89.97% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.70% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.19% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.43% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.96% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 86.01% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.52% 95.89%
CHEMBL1944 P08473 Neprilysin 84.33% 92.63%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.15% 95.53%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.29% 95.83%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.22% 96.69%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.90% 89.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.71% 92.67%

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.
Citrullus colocynthis

Cross-Links

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PubChem 102446090
LOTUS LTS0255445
wikiData Q105257918