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2-[5-[5-(2,4-Dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-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 c798f4d3-2163-4a51-844a-569b13a9c499
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,38-39,41-45,48H,15H2,1-3H3
InChI Key HNNIXYTUWPZPLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36O10
Molecular Weight 676.70 g/mol
Exact Mass 676.23084734 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 10
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-[5-[5-(2,4-Dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-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 + 0.9554 95.54%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9613 96.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9614 96.14%
P-glycoprotein inhibitior + 0.8009 80.09%
P-glycoprotein substrate + 0.7258 72.58%
CYP3A4 substrate + 0.7366 73.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8114 81.14%
CYP3A4 inhibition - 0.5214 52.14%
CYP2C9 inhibition + 0.8416 84.16%
CYP2C19 inhibition + 0.6880 68.80%
CYP2D6 inhibition - 0.8297 82.97%
CYP1A2 inhibition - 0.5887 58.87%
CYP2C8 inhibition + 0.7912 79.12%
CYP inhibitory promiscuity + 0.7677 76.77%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5048 50.48%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7161 71.61%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8759 87.59%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7720 77.20%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6284 62.84%
Acute Oral Toxicity (c) III 0.4415 44.15%
Estrogen receptor binding + 0.8492 84.92%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.6051 60.51%
Glucocorticoid receptor binding + 0.8157 81.57%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.7541 75.41%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9933 99.33%

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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.31% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.08% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.12% 85.14%
CHEMBL204 P00734 Thrombin 95.15% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.06% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.98% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.72% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.40% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 88.53% 95.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.30% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.29% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.37% 99.15%
CHEMBL2535 P11166 Glucose transporter 87.30% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.13% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.18% 94.42%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.77% 90.93%
CHEMBL4208 P20618 Proteasome component C5 83.76% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.62% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.91% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 82.14% 91.00%
CHEMBL3401 O75469 Pregnane X receptor 81.68% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.87% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.86% 85.00%

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 macroura

Cross-Links

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PubChem 72550575
LOTUS LTS0120991
wikiData Q105030965