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2-[3-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxychromen-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 d44b1ddd-097b-44a4-8e67-89539a410655
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones
IUPAC Name 2-[3-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxychromen-4-one
SMILES (Canonical) CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O
SMILES (Isomeric) CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(O5)C=C(C=C6)O)O)O
InChI InChI=1S/C35H28O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,36-41,43,45H,10H2,1H3
InChI Key KSOIBBCWPBLVNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H28O11
Molecular Weight 624.60 g/mol
Exact Mass 624.16316171 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxychromen-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 + 0.9444 94.44%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.7879 78.79%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5968 59.68%
OATP2B1 inhibitior + 0.5737 57.37%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior + 0.9660 96.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.6947 69.47%
P-glycoprotein substrate + 0.8158 81.58%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate + 0.6467 64.67%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition - 0.5369 53.69%
CYP2C9 inhibition + 0.9348 93.48%
CYP2C19 inhibition + 0.7115 71.15%
CYP2D6 inhibition - 0.7948 79.48%
CYP1A2 inhibition + 0.8323 83.23%
CYP2C8 inhibition + 0.8056 80.56%
CYP inhibitory promiscuity + 0.8687 86.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5469 54.69%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8884 88.84%
Skin irritation - 0.6150 61.50%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9128 91.28%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7808 78.08%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8845 88.45%
Acute Oral Toxicity (c) I 0.3715 37.15%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding + 0.8497 84.97%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.7074 70.74%
Aromatase binding - 0.6367 63.67%
PPAR gamma + 0.7516 75.16%
Honey bee toxicity - 0.8371 83.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9907 99.07%

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 99.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.34% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.27% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.80% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.34% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 92.78% 95.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.66% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.29% 85.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.06% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.93% 94.00%
CHEMBL2535 P11166 Glucose transporter 86.88% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.70% 94.42%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.49% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.10% 85.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.64% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.21% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.17% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.00% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 81.75% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.44% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.39% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.01% 89.62%

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 72550796
LOTUS LTS0211906
wikiData Q105145525