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3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromene-4,6-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 e2d8fba2-9299-4bd0-8477-b965ec0b2bab
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromene-4,6-diol
SMILES (Canonical) COC1=C(C=CC(=C1)C2C(C3=C(O2)C=C4C(=C3O)CC(C(O4)C5=CC=C(C=C5)O)O)C6=CC(=CC(=C6)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C2C(C3=C(O2)C=C4C(=C3O)CC(C(O4)C5=CC=C(C=C5)O)O)C6=CC(=CC(=C6)O)O)O
InChI InChI=1S/C30H26O9/c1-37-24-10-15(4-7-21(24)34)30-26(16-8-18(32)11-19(33)9-16)27-25(39-30)13-23-20(28(27)36)12-22(35)29(38-23)14-2-5-17(31)6-3-14/h2-11,13,22,26,29-36H,12H2,1H3
InChI Key NTDXBYLWGNVCPR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H26O9
Molecular Weight 530.50 g/mol
Exact Mass 530.15768240 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 9
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 3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromene-4,6-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 - 0.8196 81.96%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6393 63.93%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.7232 72.32%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8839 88.39%
P-glycoprotein inhibitior + 0.7683 76.83%
P-glycoprotein substrate - 0.6910 69.10%
CYP3A4 substrate + 0.6154 61.54%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate + 0.5931 59.31%
CYP3A4 inhibition - 0.5913 59.13%
CYP2C9 inhibition - 0.5411 54.11%
CYP2C19 inhibition + 0.6471 64.71%
CYP2D6 inhibition - 0.5785 57.85%
CYP1A2 inhibition - 0.5886 58.86%
CYP2C8 inhibition + 0.7566 75.66%
CYP inhibitory promiscuity + 0.6367 63.67%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4068 40.68%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.7798 77.98%
Skin irritation - 0.7280 72.80%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8166 81.66%
Micronuclear + 0.7959 79.59%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6628 66.28%
Acute Oral Toxicity (c) III 0.6127 61.27%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding + 0.6577 65.77%
Glucocorticoid receptor binding + 0.7754 77.54%
Aromatase binding - 0.5688 56.88%
PPAR gamma + 0.7105 71.05%
Honey bee toxicity - 0.8440 84.40%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4060 40.60%

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 99.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.75% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.78% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL3438 Q05513 Protein kinase C zeta 88.06% 88.48%
CHEMBL2535 P11166 Glucose transporter 87.88% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 87.79% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.58% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.19% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.76% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.68% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.44% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.21% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.07% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.02% 97.14%
CHEMBL2581 P07339 Cathepsin D 83.47% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.21% 82.38%
CHEMBL3194 P02766 Transthyretin 81.22% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.05% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.74% 91.79%

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 africanum

Cross-Links

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PubChem 85148860
LOTUS LTS0058753
wikiData Q105185400