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5-[4-[5-[2-[2,5-Bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-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

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Internal ID 93f9c24a-1d7d-4077-aad0-43e05c055bdc
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 5-[4-[5-[2-[2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C4C(OC5=C4C=C(C=C5)C=CC6=C7C(=CC8=C6C(C(O8)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)OC(=C7C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C4C(OC5=C4C=C(C=C5)C=CC6=C7C(=CC8=C6C(C(O8)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)OC(=C7C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI InChI=1S/C70H50O15/c71-42-11-3-35(4-12-42)60-64-53(65-59(33-58(64)85-70(60)41-26-50(79)30-51(80)27-41)84-67(36-5-13-43(72)14-6-36)61(65)39-22-46(75)28-47(76)23-39)19-1-34-2-20-56-54(21-34)63(69(82-56)38-9-17-45(74)18-10-38)55-31-52(81)32-57-66(55)62(40-24-48(77)29-49(78)25-40)68(83-57)37-7-15-44(73)16-8-37/h1-33,61-63,67-69,71-81H
InChI Key ASYHLFZNCVCHKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C70H50O15
Molecular Weight 1131.10 g/mol
Exact Mass 1130.31497088 g/mol
Topological Polar Surface Area (TPSA) 263.00 Ų
XlogP 12.90
Atomic LogP (AlogP) 14.50
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4-[5-[2-[2,5-Bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5535 55.35%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.7891 78.91%
OATP1B3 inhibitior + 0.8015 80.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5710 57.10%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate - 0.5990 59.90%
CYP3A4 substrate + 0.6577 65.77%
CYP2C9 substrate + 0.6095 60.95%
CYP2D6 substrate - 0.6951 69.51%
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 + 0.9213 92.13%
CYP inhibitory promiscuity + 0.9650 96.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4413 44.13%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8813 88.13%
Skin irritation + 0.5125 51.25%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8364 83.64%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.6900 69.00%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7831 78.31%
Acute Oral Toxicity (c) II 0.4136 41.36%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.8379 83.79%
Thyroid receptor binding + 0.5901 59.01%
Glucocorticoid receptor binding + 0.5737 57.37%
Aromatase binding + 0.5607 56.07%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.6291 62.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9801 98.01%

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 98.11% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.71% 89.00%
CHEMBL242 Q92731 Estrogen receptor beta 95.62% 98.35%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.76% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.69% 91.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.80% 95.17%
CHEMBL3194 P02766 Transthyretin 91.61% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.22% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 90.01% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.39% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.20% 86.33%
CHEMBL1900 P15121 Aldose reductase 84.19% 92.38%
CHEMBL206 P03372 Estrogen receptor alpha 83.85% 97.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.73% 86.92%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.34% 91.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.97% 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.
Vitis amurensis

Cross-Links

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PubChem 163087529
LOTUS LTS0022622
wikiData Q104918189