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6-(4,5-Dihydroxy-6-methyloxan-2-yl)-5-hydroxy-7-methoxy-2-[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

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Internal ID e06f5425-8eb5-451b-b6dc-9bd113555830
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O
SMILES (Isomeric) CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O
InChI InChI=1S/C28H32O13/c1-11-23(32)15(31)8-18(38-11)22-17(37-2)9-19-21(25(22)34)14(30)7-16(40-19)12-3-5-13(6-4-12)39-28-27(36)26(35)24(33)20(10-29)41-28/h3-7,9,11,15,18,20,23-24,26-29,31-36H,8,10H2,1-2H3
InChI Key GJQWEXQXMZQZBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O13
Molecular Weight 576.50 g/mol
Exact Mass 576.18429107 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(4,5-Dihydroxy-6-methyloxan-2-yl)-5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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 - 0.4600 46.00%
Caco-2 - 0.8711 87.11%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5432 54.32%
OATP2B1 inhibitior - 0.8388 83.88%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7213 72.13%
P-glycoprotein inhibitior - 0.4416 44.16%
P-glycoprotein substrate + 0.5735 57.35%
CYP3A4 substrate + 0.6650 66.50%
CYP2C9 substrate - 0.8387 83.87%
CYP2D6 substrate - 0.8456 84.56%
CYP3A4 inhibition - 0.8654 86.54%
CYP2C9 inhibition - 0.9397 93.97%
CYP2C19 inhibition - 0.9602 96.02%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.6438 64.38%
CYP inhibitory promiscuity - 0.8353 83.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7120 71.20%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.8198 81.98%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis + 0.5835 58.35%
Human Ether-a-go-go-Related Gene inhibition + 0.7415 74.15%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9704 97.04%
Acute Oral Toxicity (c) III 0.6944 69.44%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding - 0.5246 52.46%
Glucocorticoid receptor binding + 0.6135 61.35%
Aromatase binding + 0.5515 55.15%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6749 67.49%
Fish aquatic toxicity + 0.6921 69.21%

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 99.72% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.07% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.39% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.54% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 93.69% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.43% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.13% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.71% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.66% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.25% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.47% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.34% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 86.08% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.71% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.53% 99.15%
CHEMBL4208 P20618 Proteasome component C5 84.39% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.25% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.19% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.60% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.34% 95.83%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.80% 95.78%

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.
Drymaria cordata

Cross-Links

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PubChem 73804419
LOTUS LTS0251243
wikiData Q105009515