PlantaeDB Logo
Login Sign-up

5-[7-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-7-yl]-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol

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

Top
Internal ID b5e6449a-c944-4e84-9b5e-f4b2e35bb136
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[7-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-7-yl]-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical) C1=CC(=CC=C1C=CC2=CC(=C(C3=C2C(=C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C7=C6OC(=C7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C=CC1=CC=C(C=C1)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC2=CC(=C(C3=C2C(=C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C7=C6OC(=C7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C=CC1=CC=C(C=C1)O)O)O)O
InChI InChI=1S/C56H38O12/c57-37-13-3-29(4-14-37)1-7-33-25-45(65)51(55-47(33)49(35-21-41(61)27-42(62)22-35)53(67-55)31-9-17-39(59)18-10-31)52-46(66)26-34(8-2-30-5-15-38(58)16-6-30)48-50(36-23-43(63)28-44(64)24-36)54(68-56(48)52)32-11-19-40(60)20-12-32/h1-28,57-66H
InChI Key GSRFIFJPVFIFMU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C56H38O12
Molecular Weight 902.90 g/mol
Exact Mass 902.23632664 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 11.90
Atomic LogP (AlogP) 12.91
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[7-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-7-yl]-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5535 55.35%
OATP2B1 inhibitior + 0.7125 71.25%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.8015 80.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9158 91.58%
P-glycoprotein inhibitior + 0.7175 71.75%
P-glycoprotein substrate - 0.8757 87.57%
CYP3A4 substrate + 0.5156 51.56%
CYP2C9 substrate + 0.6202 62.02%
CYP2D6 substrate - 0.7191 71.91%
CYP3A4 inhibition + 0.6476 64.76%
CYP2C9 inhibition + 0.9283 92.83%
CYP2C19 inhibition + 0.8370 83.70%
CYP2D6 inhibition - 0.8256 82.56%
CYP1A2 inhibition + 0.8993 89.93%
CYP2C8 inhibition + 0.8861 88.61%
CYP inhibitory promiscuity + 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4413 44.13%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.7526 75.26%
Skin irritation + 0.5125 51.25%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8308 83.08%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6696 66.96%
skin sensitisation - 0.6900 69.00%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5136 51.36%
Acute Oral Toxicity (c) II 0.4136 41.36%
Estrogen receptor binding + 0.8422 84.22%
Androgen receptor binding + 0.9140 91.40%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding + 0.6254 62.54%
PPAR gamma + 0.8243 82.43%
Honey bee toxicity - 0.8235 82.35%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9801 98.01%

Targets

Top

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
CHEMBL242 Q92731 Estrogen receptor beta 99.14% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL3194 P02766 Transthyretin 97.97% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.81% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.50% 91.71%
CHEMBL3959 P16083 Quinone reductase 2 93.27% 89.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.54% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.54% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.09% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.83% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.83% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.21% 95.78%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.56% 91.38%
CHEMBL2581 P07339 Cathepsin D 82.16% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.73% 95.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.10% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.40% 99.17%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.24% 98.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.14% 90.93%

Plants that contains it

Top
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.
Vitis amurensis

Cross-Links

Top
PubChem 162964127
LOTUS LTS0163504
wikiData Q105017634