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7-[4,5-Dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)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 af1fe7fc-80ec-4c07-8d41-f36572b100fc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H40O18/c1-12-23(37)26(40)29(43)31(47-12)46-11-21-25(39)27(41)30(51-32-28(42)24(38)18(36)10-45-32)33(50-21)48-15-7-16(34)22-17(35)9-19(49-20(22)8-15)13-3-5-14(44-2)6-4-13/h3-9,12,18,21,23-34,36-43H,10-11H2,1-2H3
InChI Key QBYFCXBVWQQXFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O18
Molecular Weight 724.70 g/mol
Exact Mass 724.22146442 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4,5-Dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)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 - 0.5089 50.89%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6242 62.42%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.9038 90.38%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7454 74.54%
P-glycoprotein inhibitior - 0.6184 61.84%
P-glycoprotein substrate + 0.7248 72.48%
CYP3A4 substrate + 0.6544 65.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9214 92.14%
CYP2C9 inhibition - 0.9560 95.60%
CYP2C19 inhibition - 0.9409 94.09%
CYP2D6 inhibition - 0.9247 92.47%
CYP1A2 inhibition - 0.9461 94.61%
CYP2C8 inhibition + 0.6876 68.76%
CYP inhibitory promiscuity - 0.8451 84.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6244 62.44%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.8310 83.10%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis + 0.5036 50.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8085 80.85%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9349 93.49%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9839 98.39%
Acute Oral Toxicity (c) III 0.7757 77.57%
Estrogen receptor binding + 0.8389 83.89%
Androgen receptor binding + 0.5876 58.76%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.6021 60.21%
Aromatase binding + 0.5497 54.97%
PPAR gamma + 0.7098 70.98%
Honey bee toxicity - 0.7144 71.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7026 70.26%

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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.58% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.92% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.79% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.80% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.89% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.42% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.22% 86.92%
CHEMBL4208 P20618 Proteasome component C5 88.79% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 88.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.70% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 85.64% 93.31%
CHEMBL226 P30542 Adenosine A1 receptor 85.51% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.48% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.41% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.53% 95.89%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.75% 80.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.62% 87.67%

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.
Robinia pseudoacacia

Cross-Links

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PubChem 163089838
LOTUS LTS0110385
wikiData Q105218091