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2-(2,4-Dihydroxyphenyl)-8-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-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 4ed2626b-103f-4153-b0c1-c4c2496feb8f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 2-(2,4-dihydroxyphenyl)-8-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-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/C45H42O11/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)31-17-22(3)16-30(25-10-7-23(46)18-32(25)48)37(31)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-15,17-20,30-31,37,46-52H,9,16H2,1-5H3
InChI Key QAFIXEVKRZHTEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H42O11
Molecular Weight 758.80 g/mol
Exact Mass 758.27271215 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.81
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-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-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 + 0.9745 97.45%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7174 71.74%
OATP2B1 inhibitior + 0.7159 71.59%
OATP1B1 inhibitior + 0.7974 79.74%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.7904 79.04%
P-glycoprotein substrate + 0.8485 84.85%
CYP3A4 substrate + 0.7367 73.67%
CYP2C9 substrate - 0.5535 55.35%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.6317 63.17%
CYP2C9 inhibition + 0.8528 85.28%
CYP2C19 inhibition + 0.6988 69.88%
CYP2D6 inhibition - 0.8452 84.52%
CYP1A2 inhibition - 0.5340 53.40%
CYP2C8 inhibition + 0.8323 83.23%
CYP inhibitory promiscuity + 0.8515 85.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6176 61.76%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7228 72.28%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8406 84.06%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7757 77.57%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8974 89.74%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding + 0.8183 81.83%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.8341 83.41%
Aromatase binding + 0.5875 58.75%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.6851 68.51%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9972 99.72%

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 99.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.66% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.75% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.43% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.39% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.25% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 92.05% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.53% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.86% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.82% 89.05%
CHEMBL4208 P20618 Proteasome component C5 89.62% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.72% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.59% 96.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.86% 94.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.27% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.80% 99.15%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.55% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.39% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.35% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.16% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.12% 91.19%
CHEMBL2535 P11166 Glucose transporter 82.13% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.89% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.69% 100.00%

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 73829921
LOTUS LTS0169646
wikiData Q105217370