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[2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone

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 ada48ee6-7be6-4b23-b1e8-cdc2bbb638e5
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone
SMILES (Canonical) CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O
SMILES (Isomeric) CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=C(C=C(C=C5O)C6=CC7=C(O6)C=C(C=C7)O)O
InChI InChI=1S/C39H34O9/c1-19-12-27(24-7-6-22(40)17-29(24)42)35(38(46)26-8-9-32-25(37(26)45)10-11-39(2,3)48-32)28(13-19)36-30(43)14-21(15-31(36)44)33-16-20-4-5-23(41)18-34(20)47-33/h4-11,13-18,27-28,35,40-45H,12H2,1-3H3
InChI Key AHIRDLBHUBNZRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H34O9
Molecular Weight 646.70 g/mol
Exact Mass 646.22028266 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 8.23
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[2,6-Dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7709 77.09%
OATP2B1 inhibitior + 0.5768 57.68%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.9561 95.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.7997 79.97%
P-glycoprotein substrate + 0.7998 79.98%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate + 0.7974 79.74%
CYP2D6 substrate - 0.8247 82.47%
CYP3A4 inhibition + 0.6596 65.96%
CYP2C9 inhibition + 0.9171 91.71%
CYP2C19 inhibition + 0.8225 82.25%
CYP2D6 inhibition - 0.7942 79.42%
CYP1A2 inhibition + 0.7207 72.07%
CYP2C8 inhibition + 0.8688 86.88%
CYP inhibitory promiscuity + 0.9465 94.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4641 46.41%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8897 88.97%
Skin irritation - 0.7188 71.88%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9023 90.23%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5958 59.58%
skin sensitisation - 0.7659 76.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8923 89.23%
Acute Oral Toxicity (c) III 0.3645 36.45%
Estrogen receptor binding + 0.8511 85.11%
Androgen receptor binding + 0.8339 83.39%
Thyroid receptor binding + 0.6860 68.60%
Glucocorticoid receptor binding + 0.8505 85.05%
Aromatase binding + 0.5591 55.91%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.7585 75.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9948 99.48%

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 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.90% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.77% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.09% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.20% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.71% 99.15%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.70% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.55% 93.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.92% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.74% 97.09%
CHEMBL4208 P20618 Proteasome component C5 87.66% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.29% 96.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.09% 89.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.59% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.43% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.19% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.08% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.17% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 80.88% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.83% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.72% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.49% 95.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.15% 85.49%

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.
Morus alba
Morus mongolica
Sorocea guilleminiana

Cross-Links

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PubChem 5319931
NPASS NPC202316
LOTUS LTS0249149
wikiData Q105095241