2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 31285e00-ce44-4d1d-85da-c8d4aff59190
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O
InChI InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3
InChI Key IJMWYFHXJWRHQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26O10
Molecular Weight 450.40 g/mol
Exact Mass 450.15259702 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6186 61.86%
Caco-2 - 0.8462 84.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.9703 97.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7180 71.80%
P-glycoprotein substrate - 0.7046 70.46%
CYP3A4 substrate + 0.6219 62.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7447 74.47%
CYP3A4 inhibition - 0.9362 93.62%
CYP2C9 inhibition - 0.7745 77.45%
CYP2C19 inhibition - 0.8130 81.30%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8076 80.76%
CYP2C8 inhibition + 0.6339 63.39%
CYP inhibitory promiscuity - 0.6966 69.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.6440 64.40%
Human Ether-a-go-go-Related Gene inhibition - 0.3742 37.42%
Micronuclear - 0.5441 54.41%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8985 89.85%
Acute Oral Toxicity (c) III 0.6825 68.25%
Estrogen receptor binding + 0.7780 77.80%
Androgen receptor binding - 0.5947 59.47%
Thyroid receptor binding + 0.6567 65.67%
Glucocorticoid receptor binding + 0.5538 55.38%
Aromatase binding - 0.5098 50.98%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.8367 83.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.4907 49.07%

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 99.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.04% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.24% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.06% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.07% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.74% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.94% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.82% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.96% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.82% 95.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.72% 89.62%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.70% 82.67%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.61% 95.78%
CHEMBL4581 P52732 Kinesin-like protein 1 82.52% 93.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.42% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.91% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.86% 89.00%
CHEMBL2581 P07339 Cathepsin D 80.38% 98.95%

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.
Acacia auriculiformis

Cross-Links

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PubChem 3482904
LOTUS LTS0215545
wikiData Q105114004