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6-[6-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-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 400d1ba6-119a-445c-9d06-ca59e9083876
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
IUPAC Name 6-[6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H44O11/c1-21(2)6-8-24-16-31(36(51)19-33(24)48)43(54)39-30(27-12-9-25(46)17-34(27)49)14-23(5)15-32(39)40-37(52)20-38-41(44(40)55)42(53)29(11-7-22(3)4)45(56-38)28-13-10-26(47)18-35(28)50/h6-7,9-10,12-13,15-20,30,32,39,46-52,55H,8,11,14H2,1-5H3
InChI Key COLHVNNPERBTCF-UHFFFAOYSA-N
Popularity 2 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) 205.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.84
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[6-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-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 + 0.9789 97.89%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6896 68.96%
OATP2B1 inhibitior + 0.5763 57.63%
OATP1B1 inhibitior + 0.8045 80.45%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7887 78.87%
P-glycoprotein substrate + 0.7872 78.72%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate + 0.6467 64.67%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition - 0.6471 64.71%
CYP2C9 inhibition + 0.8939 89.39%
CYP2C19 inhibition + 0.7903 79.03%
CYP2D6 inhibition - 0.7094 70.94%
CYP1A2 inhibition + 0.8516 85.16%
CYP2C8 inhibition + 0.8120 81.20%
CYP inhibitory promiscuity + 0.8674 86.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6740 67.40%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7393 73.93%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8264 82.64%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7809 78.09%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9356 93.56%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.8236 82.36%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.7758 77.58%
Aromatase binding + 0.5433 54.33%
PPAR gamma + 0.7388 73.88%
Honey bee toxicity - 0.7332 73.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.73% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.66% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.48% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.26% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.92% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 90.40% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.32% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.46% 89.05%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.60% 91.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.15% 85.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.49% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.71% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.59% 89.62%
CHEMBL2535 P11166 Glucose transporter 84.39% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.35% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.87% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.61% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.32% 96.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.20% 96.12%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.03% 95.58%
CHEMBL3194 P02766 Transthyretin 80.61% 90.71%

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.
Brosimum lactescens

Cross-Links

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PubChem 14558129
LOTUS LTS0110665
wikiData Q104967131