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2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

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 e3c9e27f-54e1-4edb-9e59-6d6627ff814a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 2-(2,4-dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3
InChI Key UUPCIQMERCEMQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H44O11
Molecular Weight 760.80 g/mol
Exact Mass 760.28836222 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.73
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2,4-Dihydroxyphenyl)-8-[6-(2,4-dihydroxyphenyl)-5-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9716 97.16%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7700 77.00%
OATP2B1 inhibitior + 0.7149 71.49%
OATP1B1 inhibitior + 0.8050 80.50%
OATP1B3 inhibitior + 0.9021 90.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.8007 80.07%
P-glycoprotein substrate + 0.7824 78.24%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.5375 53.75%
CYP2D6 substrate - 0.8195 81.95%
CYP3A4 inhibition - 0.6082 60.82%
CYP2C9 inhibition + 0.6080 60.80%
CYP2C19 inhibition - 0.5541 55.41%
CYP2D6 inhibition - 0.8589 85.89%
CYP1A2 inhibition - 0.5453 54.53%
CYP2C8 inhibition + 0.8322 83.22%
CYP inhibitory promiscuity + 0.6290 62.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6568 65.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7335 73.35%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7588 75.88%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7900 79.00%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8274 82.74%
Acute Oral Toxicity (c) III 0.4066 40.66%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.8302 83.02%
Thyroid receptor binding + 0.5973 59.73%
Glucocorticoid receptor binding + 0.8246 82.46%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.7630 76.30%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9918 99.18%

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 99.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.57% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.66% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.28% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.77% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.24% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.28% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.90% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.84% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.20% 95.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.85% 89.05%
CHEMBL2535 P11166 Glucose transporter 89.73% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.71% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 88.09% 95.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.20% 91.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.16% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 86.90% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.15% 94.80%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.64% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.37% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.06% 94.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.98% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.89% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.38% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.32% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.10% 93.56%

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

Cross-Links

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PubChem 5319884
NPASS NPC276854
LOTUS LTS0275840
wikiData Q105279515