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6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

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 728cdac0-78d9-4008-af0b-a3a769622260
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical) COC1=C(C=C(C=C1)C2C(CC3=C(C(=C(C(=C3O2)C4C(C(OC5=C4C=CC(=C5)O)C6=CC(=C(C=C6)O)O)O)O)C7C(C(OC8=C7C=CC(=C8)O)C9=CC(=C(C=C9)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2C(CC3=C(C(=C(C(=C3O2)C4C(C(OC5=C4C=CC(=C5)O)C6=CC(=C(C=C6)O)O)O)O)C7C(C(OC8=C7C=CC(=C8)O)C9=CC(=C(C=C9)O)O)O)O)O)O
InChI InChI=1S/C46H40O16/c1-59-32-11-4-18(14-30(32)53)43-31(54)17-25-39(55)37(35-23-7-5-21(47)15-33(23)60-44(41(35)57)19-2-9-26(49)28(51)12-19)40(56)38(46(25)62-43)36-24-8-6-22(48)16-34(24)61-45(42(36)58)20-3-10-27(50)29(52)13-20/h2-16,31,35-36,41-45,47-58H,17H2,1H3
InChI Key DKBYMWXYYGNACG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H40O16
Molecular Weight 848.80 g/mol
Exact Mass 848.23163518 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8754 87.54%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5041 50.41%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9738 97.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9020 90.20%
P-glycoprotein inhibitior + 0.7034 70.34%
P-glycoprotein substrate - 0.5443 54.43%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.5994 59.94%
CYP2D6 substrate + 0.5264 52.64%
CYP3A4 inhibition - 0.8016 80.16%
CYP2C9 inhibition - 0.9230 92.30%
CYP2C19 inhibition - 0.7443 74.43%
CYP2D6 inhibition - 0.8471 84.71%
CYP1A2 inhibition - 0.7915 79.15%
CYP2C8 inhibition + 0.8260 82.60%
CYP inhibitory promiscuity - 0.7779 77.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5421 54.21%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.7032 70.32%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9190 91.90%
Micronuclear + 0.7559 75.59%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8731 87.31%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8005 80.05%
Acute Oral Toxicity (c) III 0.5465 54.65%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.5788 57.88%
Glucocorticoid receptor binding + 0.5480 54.80%
Aromatase binding - 0.5248 52.48%
PPAR gamma + 0.7017 70.17%
Honey bee toxicity - 0.7396 73.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.4438 44.38%

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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.15% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.53% 85.14%
CHEMBL2535 P11166 Glucose transporter 94.23% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.77% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.74% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.01% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.72% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.20% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.16% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.05% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL3438 Q05513 Protein kinase C zeta 86.53% 88.48%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 85.83% 95.55%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.80% 95.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.65% 82.67%
CHEMBL3194 P02766 Transthyretin 83.95% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.17% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.86% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.62% 97.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.43% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.96% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.54% 94.73%

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.
Guibourtia coleosperma

Cross-Links

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PubChem 14540948
LOTUS LTS0172687
wikiData Q104983001