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9-[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-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-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 a1dc0696-d994-4905-9991-54231c2770a0
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 9-[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-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
InChI InChI=1S/C70H50O15/c71-40-11-3-34(4-12-40)59-62(52-29-49(80)31-56-66(52)67(53-28-48(79)30-55(82)63(53)59)69(83-56)37-9-17-43(74)18-10-37)51-21-33(2-20-54(51)81)1-19-50-64-57(85-70(39-24-46(77)27-47(78)25-39)60(64)35-5-13-41(72)14-6-35)32-58-65(50)61(38-22-44(75)26-45(76)23-38)68(84-58)36-7-15-42(73)16-8-36/h1-32,59,61-62,67-69,71-82H
InChI Key ZRYWKQSYNPQLCT-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) 274.00 Ų
XlogP 12.80
Atomic LogP (AlogP) 14.21
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[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-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5475 54.75%
OATP2B1 inhibitior - 0.5637 56.37%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior + 0.8162 81.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6620 66.20%
P-glycoprotein inhibitior + 0.7261 72.61%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6805 68.05%
CYP2C9 substrate + 0.6095 60.95%
CYP2D6 substrate - 0.6951 69.51%
CYP3A4 inhibition + 0.6847 68.47%
CYP2C9 inhibition + 0.8745 87.45%
CYP2C19 inhibition + 0.8287 82.87%
CYP2D6 inhibition - 0.8167 81.67%
CYP1A2 inhibition + 0.8259 82.59%
CYP2C8 inhibition + 0.9227 92.27%
CYP inhibitory promiscuity + 0.9547 95.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4323 43.23%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8807 88.07%
Skin irritation + 0.4936 49.36%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8621 86.21%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7105 71.05%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8643 86.43%
Acute Oral Toxicity (c) II 0.4349 43.49%
Estrogen receptor binding + 0.7522 75.22%
Androgen receptor binding + 0.8166 81.66%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding + 0.5739 57.39%
Aromatase binding + 0.5449 54.49%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.6425 64.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9823 98.23%

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 98.87% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.19% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.39% 99.15%
CHEMBL3194 P02766 Transthyretin 94.74% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.50% 91.71%
CHEMBL2581 P07339 Cathepsin D 93.80% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 91.94% 98.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.34% 85.14%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.25% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 89.32% 96.12%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.64% 95.78%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.08% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.05% 86.92%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 86.65% 96.42%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.09% 95.17%
CHEMBL1900 P15121 Aldose reductase 83.68% 92.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.26% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 81.73% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.94% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.81% 83.10%

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 162862020
LOTUS LTS0271606
wikiData Q105382343