PlantaeDB Logo
Login Sign-up

5,7-Dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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

Top
Internal ID 0d9f3573-4ecb-4d46-a32b-d37846d82217
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 5,7-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O26/c1-56-16-4-11(2-3-15(16)59-37-30(54)27(51)23(47)18(7-40)60-37)32-34(26(50)21-13(44)5-12(43)6-17(21)58-32)64-39-35(65-36-29(53)22(46)14(45)10-57-36)33(25(49)20(9-42)62-39)63-38-31(55)28(52)24(48)19(8-41)61-38/h2-6,14,18-20,22-25,27-31,33,35-49,51-55H,7-10H2,1H3
InChI Key OCCPNDXRCHGXKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H50O26
Molecular Weight 934.80 g/mol
Exact Mass 934.25903170 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -6.48
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5,7-Dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4761 47.61%
Caco-2 - 0.8969 89.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5114 51.14%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9679 96.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8426 84.26%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate + 0.6125 61.25%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9417 94.17%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9224 92.24%
CYP2C8 inhibition + 0.8313 83.13%
CYP inhibitory promiscuity - 0.8596 85.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6677 66.77%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.8242 82.42%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7310 73.10%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.9265 92.65%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9390 93.90%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding + 0.8448 84.48%
Androgen receptor binding + 0.6117 61.17%
Thyroid receptor binding - 0.4911 49.11%
Glucocorticoid receptor binding - 0.5155 51.55%
Aromatase binding + 0.5325 53.25%
PPAR gamma + 0.7172 71.72%
Honey bee toxicity - 0.6982 69.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.4193 41.93%

Targets

Top

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 98.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.13% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.90% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.99% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.29% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 92.62% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.25% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 89.93% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.29% 86.92%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.96% 95.53%
CHEMBL4208 P20618 Proteasome component C5 86.78% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.55% 94.75%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.49% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.09% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.82% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.35% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.20% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.98% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 82.20% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.03% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.90% 95.83%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.05% 95.64%

Plants that contains it

Top
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.
Aesculus hippocastanum

Cross-Links

Top
PubChem 162902514
LOTUS LTS0079008
wikiData Q105189302