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3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]oxan-2-yl]methoxy]pentanoic 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 e94ce65e-1cf0-43c3-9de2-0eb105193d49
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]oxan-2-yl]methoxy]pentanoic acid
SMILES (Canonical) CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H38O20/c1-33(47,8-22(38)39)9-23(40)48-11-21-26(42)28(44)30(46)32(53-21)51-18-4-12(2-3-14(18)35)17-7-16(37)24-15(36)5-13(6-19(24)50-17)49-31-29(45)27(43)25(41)20(10-34)52-31/h2-7,20-21,25-32,34-36,41-47H,8-11H2,1H3,(H,38,39)
InChI Key JLOKBCXGZMKGQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O20
Molecular Weight 754.60 g/mol
Exact Mass 754.19564360 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.60
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]oxan-2-yl]methoxy]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5510 55.10%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6254 62.54%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8250 82.50%
P-glycoprotein inhibitior + 0.6858 68.58%
P-glycoprotein substrate - 0.5381 53.81%
CYP3A4 substrate + 0.6531 65.31%
CYP2C9 substrate - 0.6258 62.58%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.8957 89.57%
CYP2C9 inhibition - 0.9296 92.96%
CYP2C19 inhibition - 0.8779 87.79%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8741 87.41%
CYP2C8 inhibition + 0.7513 75.13%
CYP inhibitory promiscuity - 0.9446 94.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.8295 82.95%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.5564 55.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6819 68.19%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.8176 81.76%
skin sensitisation - 0.9133 91.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8989 89.89%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.6011 60.11%
Thyroid receptor binding - 0.5074 50.74%
Glucocorticoid receptor binding + 0.6187 61.87%
Aromatase binding + 0.5820 58.20%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.7273 72.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6749 67.49%
Fish aquatic toxicity + 0.9470 94.70%

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
CHEMBL220 P22303 Acetylcholinesterase 99.22% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.76% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.01% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.98% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.20% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.69% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.83% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.94% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.65% 99.17%
CHEMBL3194 P02766 Transthyretin 88.48% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.47% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 87.25% 91.49%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.48% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.75% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.80% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.24% 92.50%

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.
Frullania polysticta

Cross-Links

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PubChem 163084230
LOTUS LTS0021239
wikiData Q105130963