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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic 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 d24e90f5-007b-4edb-896b-98edc7c44721
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1=CC(=C(C=C1O)C(C)C)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
SMILES (Isomeric) CC1=CC(=C(C=C1O)C(C)C)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O
InChI InChI=1S/C31H30O13/c1-12(2)16-10-18(33)13(3)6-22(16)43-23-7-14(4-5-17(23)32)21-11-20(35)25-19(34)8-15(9-24(25)42-21)41-31-28(38)26(36)27(37)29(44-31)30(39)40/h4-12,26-29,31-34,36-38H,1-3H3,(H,39,40)/t26-,27-,28+,29-,31+/m0/s1
InChI Key ICDSELIXFBKIOM-SQQOACJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30O13
Molecular Weight 610.60 g/mol
Exact Mass 610.16864101 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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RefChem:924128
1262796-96-2

2D Structure

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2D Structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)phenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7839 78.39%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7431 74.31%
OATP2B1 inhibitior - 0.5453 54.53%
OATP1B1 inhibitior + 0.9355 93.55%
OATP1B3 inhibitior + 0.8526 85.26%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8381 83.81%
P-glycoprotein inhibitior + 0.6481 64.81%
P-glycoprotein substrate - 0.6626 66.26%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate + 0.5464 54.64%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition - 0.8755 87.55%
CYP2C9 inhibition - 0.8187 81.87%
CYP2C19 inhibition - 0.9237 92.37%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.8081 80.81%
CYP2C8 inhibition + 0.8254 82.54%
CYP inhibitory promiscuity - 0.7916 79.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5868 58.68%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7816 78.16%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.6564 65.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6892 68.92%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.7623 76.23%
skin sensitisation - 0.9152 91.52%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8543 85.43%
Acute Oral Toxicity (c) III 0.6378 63.78%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding + 0.6290 62.90%
Glucocorticoid receptor binding + 0.7155 71.55%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6952 69.52%
Honey bee toxicity - 0.6932 69.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9803 98.03%

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
CHEMBL1860 P10827 Thyroid hormone receptor alpha 99.05% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.06% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.94% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.71% 89.00%
CHEMBL3194 P02766 Transthyretin 95.35% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.86% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.32% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.32% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 93.05% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.73% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.27% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.70% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.66% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.34% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.32% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.64% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.43% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.57% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.51% 96.21%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.26% 93.65%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.47% 89.23%

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.
Monarda punctata

Cross-Links

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PubChem 102053278
LOTUS LTS0155985
wikiData Q105110913