6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate

Details

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Internal ID 4dae2088-2050-408c-83fd-3367b38a1102
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name [5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
SMILES (Canonical) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OS(=O)(=O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OS(=O)(=O)O
InChI InChI=1S/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)
InChI Key NQHBTXFVHIYSTF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H14O10S
Molecular Weight 410.40 g/mol
Exact Mass 410.03076781 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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CHEBI:185696
LMPK12112885
[5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulate

2D Structure

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2D Structure of 6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8432 84.32%
Caco-2 - 0.6810 68.10%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5420 54.20%
OATP2B1 inhibitior - 0.7042 70.42%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5841 58.41%
P-glycoprotein inhibitior + 0.5976 59.76%
P-glycoprotein substrate - 0.7243 72.43%
CYP3A4 substrate + 0.5929 59.29%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.9055 90.55%
CYP2C9 inhibition - 0.8254 82.54%
CYP2C19 inhibition - 0.8341 83.41%
CYP2D6 inhibition - 0.8985 89.85%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8101 81.01%
CYP inhibitory promiscuity - 0.7364 73.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6334 63.34%
Eye corrosion - 0.9290 92.90%
Eye irritation - 0.5789 57.89%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.8951 89.51%
Ames mutagenesis + 0.5672 56.72%
Human Ether-a-go-go-Related Gene inhibition - 0.7641 76.41%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8209 82.09%
Acute Oral Toxicity (c) III 0.5832 58.32%
Estrogen receptor binding + 0.5966 59.66%
Androgen receptor binding + 0.9022 90.22%
Thyroid receptor binding - 0.6337 63.37%
Glucocorticoid receptor binding + 0.6204 62.04%
Aromatase binding - 0.6334 63.34%
PPAR gamma + 0.7763 77.63%
Honey bee toxicity - 0.8557 85.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9815 98.15%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.07% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.43% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.38% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.38% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.67% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 88.12% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.42% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.90% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.98% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.15% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.00% 95.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.44% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%

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.
Brickellia longifolia

Cross-Links

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PubChem 44259775
LOTUS LTS0196667
wikiData Q105183866