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2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 a9c0e3b0-d62a-4ed2-b7d2-72841108723d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H32O12/c31-13-24-26(37)27(38)28(39)30(42-24)41-22-12-23-18(11-21(35)29(40-23)15-6-9-19(33)20(34)10-15)25(36)17(22)3-1-2-14-4-7-16(32)8-5-14/h1-2,4-10,12,21,24,26-39H,3,11,13H2
InChI Key DUZQFCJYWSXVJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O12
Molecular Weight 584.60 g/mol
Exact Mass 584.18937645 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5774 57.74%
Caco-2 - 0.9127 91.27%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5064 50.64%
OATP2B1 inhibitior - 0.7073 70.73%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7377 73.77%
P-glycoprotein inhibitior + 0.5805 58.05%
P-glycoprotein substrate - 0.7127 71.27%
CYP3A4 substrate + 0.6397 63.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7859 78.59%
CYP3A4 inhibition - 0.9304 93.04%
CYP2C9 inhibition - 0.9401 94.01%
CYP2C19 inhibition - 0.8561 85.61%
CYP2D6 inhibition - 0.8626 86.26%
CYP1A2 inhibition - 0.9143 91.43%
CYP2C8 inhibition + 0.7697 76.97%
CYP inhibitory promiscuity - 0.8058 80.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6939 69.39%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.8056 80.56%
Skin corrosion - 0.9626 96.26%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8379 83.79%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8683 86.83%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8955 89.55%
Acute Oral Toxicity (c) III 0.4804 48.04%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.5616 56.16%
Glucocorticoid receptor binding - 0.5622 56.22%
Aromatase binding + 0.5364 53.64%
PPAR gamma + 0.7261 72.61%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9054 90.54%

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 99.84% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.26% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.59% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.03% 89.00%
CHEMBL3194 P02766 Transthyretin 92.51% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.34% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.23% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.55% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.15% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.72% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.96% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.78% 95.78%
CHEMBL2581 P07339 Cathepsin D 83.67% 98.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.45% 96.37%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.97% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.24% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.61% 86.92%
CHEMBL233 P35372 Mu opioid receptor 81.32% 97.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.24% 89.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.15% 89.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%

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 74977162
LOTUS LTS0169701
wikiData Q104989761