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7-[[3,4-Dihydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxolan-3-yl]methoxy]-8-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 51979e00-d24d-4738-a55a-183e52db1e45
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
IUPAC Name 7-[[3,4-dihydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxolan-3-yl]methoxy]-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O14/c1-36-14-5-3-13(4-6-14)16-9-38-23-15(19(16)29)7-8-17(24(23)37-2)40-11-28(35)12-41-27(25(28)33)39-10-18-20(30)21(31)22(32)26(34)42-18/h3-9,18,20-22,25-27,30-35H,10-12H2,1-2H3
InChI Key GEWQVLSVVYTQIY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O14
Molecular Weight 592.50 g/mol
Exact Mass 592.17920569 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[[3,4-Dihydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxolan-3-yl]methoxy]-8-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 + 0.7290 72.90%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8023 80.23%
P-glycoprotein inhibitior + 0.6375 63.75%
P-glycoprotein substrate - 0.5175 51.75%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.8915 89.15%
CYP2C19 inhibition - 0.8040 80.40%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.7457 74.57%
CYP inhibitory promiscuity - 0.8075 80.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.8239 82.39%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7874 78.74%
Micronuclear + 0.6474 64.74%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8716 87.16%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8102 81.02%
Acute Oral Toxicity (c) III 0.5851 58.51%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding + 0.7379 73.79%
Thyroid receptor binding + 0.5213 52.13%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.6375 63.75%
PPAR gamma + 0.7455 74.55%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8860 88.60%

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
CHEMBL4302 P08183 P-glycoprotein 1 99.49% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.40% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.65% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.92% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.72% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 89.66% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.44% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.97% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 87.52% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.73% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.43% 94.45%
CHEMBL4208 P20618 Proteasome component C5 85.34% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.14% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.62% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.18% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.93% 95.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.64% 99.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.03% 94.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 82.26% 95.53%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.01% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.07% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.01% 96.77%
CHEMBL5747 Q92793 CREB-binding protein 80.42% 95.12%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.25% 96.67%

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.
Mucuna birdwoodiana
Scilla peruviana

Cross-Links

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PubChem 163012475
LOTUS LTS0089737
wikiData Q105341377