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7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-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 aa2f04c2-a721-42df-b6b4-8761abc8b65c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15?,17-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1
InChI Key HLQJCYNRIXWLJK-TUJOXVCQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O16
Molecular Weight 612.50 g/mol
Exact Mass 612.16903493 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.49
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-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 - 0.9245 92.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.9571 95.71%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.8465 84.65%
OATP1B1 inhibitior + 0.9527 95.27%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5517 55.17%
P-glycoprotein inhibitior - 0.7802 78.02%
P-glycoprotein substrate - 0.8291 82.91%
CYP3A4 substrate + 0.6292 62.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8398 83.98%
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 + 0.4607 46.07%
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 - 0.9052 90.52%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6039 60.39%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.7845 78.45%
Androgen receptor binding - 0.5326 53.26%
Thyroid receptor binding + 0.5248 52.48%
Glucocorticoid receptor binding - 0.5818 58.18%
Aromatase binding + 0.6059 60.59%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.6180 61.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
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 99.76% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.71% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.67% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.37% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.23% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.67% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.93% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.46% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.13% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 85.64% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.01% 91.49%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.30% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.51% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.39% 99.23%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.66% 95.78%

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 11541786
LOTUS LTS0036373
wikiData Q105030264