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6-[(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]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 d9f87561-9bbc-47f4-8b14-572ee00ef4b7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 6-[(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]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O20/c34-7-16-23(41)27(45)31(53-33-29(47)26(44)22(40)18(9-36)52-33)30(49-16)20-15(50-32-28(46)25(43)21(39)17(8-35)51-32)6-14-19(24(20)42)12(38)5-13(48-14)10-1-3-11(37)4-2-10/h1-6,16-18,21-23,25-37,39-47H,7-9H2/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30+,31-,32-,33+/m1/s1
InChI Key HCMCYDZSIBHFMM-QPCXLFDESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O20
Molecular Weight 756.70 g/mol
Exact Mass 756.21129366 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.61
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(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]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 - 0.9170 91.70%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.7074 70.74%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6474 64.74%
P-glycoprotein inhibitior - 0.5393 53.93%
P-glycoprotein substrate - 0.6618 66.18%
CYP3A4 substrate + 0.6375 63.75%
CYP2C9 substrate - 0.6643 66.43%
CYP2D6 substrate - 0.8569 85.69%
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 + 0.7642 76.42%
CYP inhibitory promiscuity - 0.7526 75.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6848 68.48%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8255 82.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.5499 54.99%
Human Ether-a-go-go-Related Gene inhibition + 0.6691 66.91%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8037 80.37%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8751 87.51%
Acute Oral Toxicity (c) IV 0.4763 47.63%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding - 0.5473 54.73%
Aromatase binding + 0.6565 65.65%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.6568 65.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 97.99% 83.57%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.92% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.65% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.64% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 89.91% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.15% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.03% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.62% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.77% 91.49%
CHEMBL3194 P02766 Transthyretin 85.09% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.69% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.87% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.30% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.01% 95.89%

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.
Cerastium arvense

Cross-Links

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PubChem 14768139
LOTUS LTS0268879
wikiData Q105025823