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4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-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 537f65fd-d060-4248-a465-6dffa24ac59c
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]benzene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H20O7/c29-18-5-2-15(3-6-18)1-4-16-9-22(33)14-25-26(16)27(17-10-20(31)12-21(32)11-17)28(35-25)23-8-7-19(30)13-24(23)34/h1-14,29-34H/b4-1+
InChI Key HCXAIXREQCKZEH-DAFODLJHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H20O7
Molecular Weight 468.50 g/mol
Exact Mass 468.12090297 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-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 + 0.9898 98.98%
Caco-2 - 0.8007 80.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4875 48.75%
OATP2B1 inhibitior + 0.5818 58.18%
OATP1B1 inhibitior + 0.7222 72.22%
OATP1B3 inhibitior - 0.2406 24.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7475 74.75%
P-glycoprotein inhibitior - 0.5136 51.36%
P-glycoprotein substrate - 0.6770 67.70%
CYP3A4 substrate + 0.5659 56.59%
CYP2C9 substrate + 0.6202 62.02%
CYP2D6 substrate - 0.7191 71.91%
CYP3A4 inhibition + 0.5901 59.01%
CYP2C9 inhibition + 0.9088 90.88%
CYP2C19 inhibition + 0.8471 84.71%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition + 0.9282 92.82%
CYP2C8 inhibition + 0.9103 91.03%
CYP inhibitory promiscuity + 0.9725 97.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.3539 35.39%
Eye corrosion - 0.9885 98.85%
Eye irritation + 0.8143 81.43%
Skin irritation + 0.5230 52.30%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis + 0.6472 64.72%
Human Ether-a-go-go-Related Gene inhibition - 0.4234 42.34%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6203 62.03%
skin sensitisation - 0.6951 69.51%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7019 70.19%
Acute Oral Toxicity (c) III 0.4075 40.75%
Estrogen receptor binding + 0.9033 90.33%
Androgen receptor binding + 0.9499 94.99%
Thyroid receptor binding + 0.7480 74.80%
Glucocorticoid receptor binding + 0.8627 86.27%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.9318 93.18%
Honey bee toxicity - 0.8131 81.31%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9844 98.44%

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
CHEMBL242 Q92731 Estrogen receptor beta 99.74% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3194 P02766 Transthyretin 98.91% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 97.17% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.49% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.74% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.60% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.40% 96.12%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.27% 83.10%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.03% 95.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.43% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.32% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.90% 90.93%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 85.29% 88.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.19% 91.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.15% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.05% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.54% 93.40%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.87% 83.14%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.45% 81.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.44% 93.10%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.14% 98.11%

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.
Gnetum hainanense
Inula cappa

Cross-Links

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PubChem 10647978
LOTUS LTS0272940
wikiData Q105113252