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3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 ff178eab-a377-40e7-b90a-f4166c10d62b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H46O24/c1-11-21(44)29(59-33-26(49)22(45)17(43)7-53-33)27(50)34(56-11)54-8-19-23(46)25(48)31(61-36-32(51)37(52,9-38)10-55-36)35(58-19)60-30-24(47)20-16(42)5-13(39)6-18(20)57-28(30)12-2-3-14(40)15(41)4-12/h2-6,11,17,19,21-23,25-27,29,31-36,38-46,48-52H,7-10H2,1H3
InChI Key DJANCFXQRLPCSH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O24
Molecular Weight 874.70 g/mol
Exact Mass 874.23790233 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -4.76
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 + 0.6822 68.22%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6873 68.73%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9553 95.53%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6778 67.78%
P-glycoprotein inhibitior + 0.6611 66.11%
P-glycoprotein substrate + 0.7217 72.17%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 0.8371 83.71%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.8804 88.04%
CYP2C9 inhibition - 0.9020 90.20%
CYP2C19 inhibition - 0.8493 84.93%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.8913 89.13%
CYP2C8 inhibition + 0.8413 84.13%
CYP inhibitory promiscuity - 0.7619 76.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5384 53.84%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8152 81.52%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7496 74.96%
Micronuclear + 0.6633 66.33%
Hepatotoxicity + 0.5326 53.26%
skin sensitisation - 0.8842 88.42%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9267 92.67%
Acute Oral Toxicity (c) III 0.6434 64.34%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.6490 64.90%
Thyroid receptor binding - 0.5053 50.53%
Glucocorticoid receptor binding + 0.5759 57.59%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.7572 75.72%
Honey bee toxicity - 0.6951 69.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.7925 79.25%

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 99.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.11% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.70% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.81% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 94.06% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.93% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.82% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.18% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.71% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.66% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.36% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 88.67% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.59% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.29% 95.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.81% 95.53%
CHEMBL4208 P20618 Proteasome component C5 86.24% 90.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.43% 80.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.78% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.32% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.28% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.59% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.40% 80.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.37% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.20% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.87% 92.88%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.31% 94.42%

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 73819193
LOTUS LTS0039475
wikiData Q104981877