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7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(4-methoxyphenyl)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 f695a614-c73f-47e2-8a2a-6f2dd8b6478d
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O15/c1-37-13-5-3-12(4-6-13)14-9-39-15-7-16(23(38-2)21(33)18(15)19(14)31)41-26-24(22(34)20(32)17(8-29)42-26)43-27-25(35)28(36,10-30)11-40-27/h3-7,9,17,20,22,24-27,29-30,32-36H,8,10-11H2,1-2H3/t17-,20-,22+,24-,25+,26-,27+,28-/m1/s1
InChI Key JEDPCSULMKYZAT-QIGYAJIFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O15
Molecular Weight 608.50 g/mol
Exact Mass 608.17412031 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.17
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(4-methoxyphenyl)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 + 0.6634 66.34%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6223 62.23%
OATP2B1 inhibitior - 0.8479 84.79%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8006 80.06%
P-glycoprotein inhibitior - 0.4580 45.80%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 0.8407 84.07%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8178 81.78%
CYP2C9 inhibition - 0.9078 90.78%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition + 0.6414 64.14%
CYP inhibitory promiscuity - 0.7651 76.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5686 56.86%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.8182 81.82%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6693 66.93%
Micronuclear + 0.6733 67.33%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7936 79.36%
Acute Oral Toxicity (c) III 0.6977 69.77%
Estrogen receptor binding + 0.8481 84.81%
Androgen receptor binding + 0.6811 68.11%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.7012 70.12%
Aromatase binding + 0.7034 70.34%
PPAR gamma + 0.7774 77.74%
Honey bee toxicity - 0.7367 73.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7109 71.09%

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 99.59% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.68% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 96.99% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.96% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.07% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.39% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.80% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.23% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.24% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.18% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.65% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.61% 96.77%
CHEMBL4208 P20618 Proteasome component C5 87.97% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.78% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.05% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.80% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.71% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.23% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.02% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 84.05% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.83% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.82% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.27% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL5747 Q92793 CREB-binding protein 80.52% 95.12%

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.
Centrosema pubescens

Cross-Links

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PubChem 101712276
LOTUS LTS0000601
wikiData Q105125996