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5-Hydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 b29d5995-104a-44de-8c5d-b476de4cae0e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C38H48O26/c1-9-19(43)23(47)27(51)34(56-9)63-38-31(55)26(50)30(54)37(64-38)62-33-22(46)18-13(42)5-11(57-35-28(52)24(48)20(44)16(7-39)60-35)6-15(18)58-32(33)12-3-2-10(41)4-14(12)59-36-29(53)25(49)21(45)17(8-40)61-36/h2-6,9,16-17,19-21,23-31,34-45,47-55H,7-8H2,1H3
InChI Key YSTMTLXPYDADFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O26
Molecular Weight 920.80 g/mol
Exact Mass 920.24338163 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -6.78
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 - 0.5372 53.72%
Caco-2 - 0.9009 90.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8477 84.77%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8468 84.68%
P-glycoprotein inhibitior + 0.6150 61.50%
P-glycoprotein substrate + 0.5584 55.84%
CYP3A4 substrate + 0.6588 65.88%
CYP2C9 substrate - 0.6986 69.86%
CYP2D6 substrate - 0.8617 86.17%
CYP3A4 inhibition - 0.9550 95.50%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.6892 68.92%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5963 59.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8071 80.71%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8746 87.46%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.8060 80.60%
Androgen receptor binding + 0.6069 60.69%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding - 0.5777 57.77%
Aromatase binding - 0.4856 48.56%
PPAR gamma + 0.7343 73.43%
Honey bee toxicity - 0.7415 74.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5599 55.99%
Fish aquatic toxicity + 0.8024 80.24%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.82% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.25% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.27% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.17% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 91.56% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.14% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.99% 96.09%
CHEMBL3194 P02766 Transthyretin 87.86% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.68% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.37% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.92% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 84.67% 98.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.78% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.46% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.86% 86.92%

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.
Prunus avium

Cross-Links

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PubChem 163045404
LOTUS LTS0172135
wikiData Q105360679