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5-[[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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 0b6490d4-d189-4229-82a0-8e5aa2509f99
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5-[[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H38O19/c1-32(44,9-20(37)38)10-21(39)47-11-19-23(40)25(42)28(52-31-29(43)33(45,12-34)13-48-31)30(50-19)51-27-24(41)22-17(36)7-16(46-2)8-18(22)49-26(27)14-3-5-15(35)6-4-14/h3-8,19,23,25,28-31,34-36,40,42-45H,9-13H2,1-2H3,(H,37,38)
InChI Key XFTBRZGXKCHGKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O19
Molecular Weight 738.60 g/mol
Exact Mass 738.20072898 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.31
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6660 66.60%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6169 61.69%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8578 85.78%
P-glycoprotein inhibitior + 0.6990 69.90%
P-glycoprotein substrate + 0.6433 64.33%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 0.6432 64.32%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.7839 78.39%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.8711 87.11%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.8030 80.30%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5503 55.03%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.8185 81.85%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7706 77.06%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8852 88.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9272 92.72%
Acute Oral Toxicity (c) III 0.5956 59.56%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.5284 52.84%
Glucocorticoid receptor binding + 0.7076 70.76%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7234 72.34%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9394 93.94%

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 99.71% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.43% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.36% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.01% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.73% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.47% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 91.23% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.61% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.97% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 87.40% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.54% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.82% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.73% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.94% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.73% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.34% 95.64%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.29% 95.71%

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.
Astragalus caprinus

Cross-Links

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PubChem 73819190
LOTUS LTS0276061
wikiData Q105327278