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7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]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 51958ee4-7317-4912-9065-a71405bf4f5f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=C(C=C7)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O25/c1-11-21(44)26(49)30(53)36(57-11)56-10-19-24(47)28(51)32(55)38(62-19)63-34-25(48)20-15(43)6-14(7-16(20)59-33(34)12-2-4-13(42)5-3-12)58-39-35(29(52)23(46)18(9-41)61-39)64-37-31(54)27(50)22(45)17(8-40)60-37/h2-7,11,17-19,21-24,26-32,35-47,49-55H,8-10H2,1H3
InChI Key GTUPIAZMULBSIN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H50O25
Molecular Weight 918.80 g/mol
Exact Mass 918.26411708 g/mol
Topological Polar Surface Area (TPSA) 404.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -6.10
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]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 - 0.5372 53.72%
Caco-2 - 0.8917 89.17%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.9083 90.83%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8242 82.42%
P-glycoprotein inhibitior + 0.6421 64.21%
P-glycoprotein substrate + 0.6005 60.05%
CYP3A4 substrate + 0.6626 66.26%
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 + 0.7776 77.76%
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 - 0.9016 90.16%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8275 82.75%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8539 85.39%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.5983 59.83%
Thyroid receptor binding + 0.5358 53.58%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5366 53.66%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.7026 70.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5250 52.50%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.48% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.86% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.38% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.56% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.62% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.84% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.24% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.16% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.59% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.54% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.96% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.93% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.95% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.40% 85.14%
CHEMBL242 Q92731 Estrogen receptor beta 86.33% 98.35%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.66% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.86% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.74% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.01% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.62% 94.80%
CHEMBL3194 P02766 Transthyretin 80.86% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.03% 95.83%

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.
Equisetum palustre

Cross-Links

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PubChem 74978028
LOTUS LTS0096976
wikiData Q105019512