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5-Hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-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 21c3e7db-567a-4074-87c5-842e337f520d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-27(42-29(31)12-19)17-6-9-25(40-2)20(10-17)30-28(41-3)15-24(38)32-23(37)14-26(43-33(30)32)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3
InChI Key UXZIDQIKMJUHLZ-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C33H24O10
Molecular Weight 580.50 g/mol
Exact Mass 580.13694696 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-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 + 0.9657 96.57%
Caco-2 - 0.7874 78.74%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8810 88.10%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior - 0.5000 50.00%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9366 93.66%
P-glycoprotein inhibitior + 0.8859 88.59%
P-glycoprotein substrate - 0.5997 59.97%
CYP3A4 substrate + 0.6209 62.09%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.8272 82.72%
CYP2C9 inhibition - 0.6322 63.22%
CYP2C19 inhibition - 0.6817 68.17%
CYP2D6 inhibition - 0.8618 86.18%
CYP1A2 inhibition + 0.6337 63.37%
CYP2C8 inhibition + 0.8865 88.65%
CYP inhibitory promiscuity + 0.5096 50.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Non-required 0.5571 55.71%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8751 87.51%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6746 67.46%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9631 96.31%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4760 47.60%
Acute Oral Toxicity (c) III 0.5395 53.95%
Estrogen receptor binding + 0.8952 89.52%
Androgen receptor binding + 0.9405 94.05%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.8651 86.51%
Aromatase binding + 0.5748 57.48%
PPAR gamma + 0.7076 70.76%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.9309 93.09%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.45% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 97.44% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.56% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL3194 P02766 Transthyretin 95.43% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.07% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.35% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.47% 96.21%
CHEMBL4208 P20618 Proteasome component C5 86.81% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 85.58% 93.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.25% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.06% 83.57%
CHEMBL2535 P11166 Glucose transporter 84.28% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.93% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.84% 91.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.83% 86.92%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.35% 97.28%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.83% 95.50%
CHEMBL5747 Q92793 CREB-binding protein 82.73% 95.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.17% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 81.34% 94.73%
CHEMBL308 P06493 Cyclin-dependent kinase 1 80.73% 91.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.48% 94.45%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 80.43% 89.23%

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.
Araucaria angustifolia
Cephalotaxus harringtonii var. nana

Cross-Links

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PubChem 12018906
NPASS NPC159707
LOTUS LTS0031362
wikiData Q105281236