5-Hydroxy-10-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

Details

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Internal ID 883c3774-eb84-49bf-9ad4-847dd3332023
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5-hydroxy-10-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILES (Canonical) CC1(C=CC2=C(C3=C(C(=C2O1)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC)OC(=CC3=O)C7=CC=C(C=C7)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(C3=C(C(=C2O1)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC)OC(=CC3=O)C7=CC=C(C=C7)O)O)C
InChI InChI=1S/C37H28O10/c1-37(2)12-11-22-34(42)33-26(41)17-28(18-5-8-20(38)9-6-18)46-36(33)31(35(22)47-37)23-13-19(7-10-27(23)44-4)29-16-25(40)32-24(39)14-21(43-3)15-30(32)45-29/h5-17,38-39,42H,1-4H3
InChI Key GNHFLLCJPWYCAF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H28O10
Molecular Weight 632.60 g/mol
Exact Mass 632.16824709 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-10-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8464 84.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior - 0.3568 35.68%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.8497 84.97%
P-glycoprotein substrate + 0.6268 62.68%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 0.6192 61.92%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition - 0.5114 51.14%
CYP2C9 inhibition + 0.6306 63.06%
CYP2C19 inhibition + 0.6089 60.89%
CYP2D6 inhibition - 0.8443 84.43%
CYP1A2 inhibition - 0.6566 65.66%
CYP2C8 inhibition + 0.8863 88.63%
CYP inhibitory promiscuity + 0.6219 62.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Danger 0.5074 50.74%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8544 85.44%
Skin irritation - 0.7989 79.89%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7351 73.51%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9051 90.51%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6427 64.27%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8988 89.88%
Androgen receptor binding + 0.9125 91.25%
Thyroid receptor binding + 0.7185 71.85%
Glucocorticoid receptor binding + 0.8742 87.42%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.7590 75.90%
Honey bee toxicity - 0.6964 69.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9805 98.05%

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 99.40% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.49% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.86% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.82% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 96.57% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.53% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.58% 94.45%
CHEMBL3194 P02766 Transthyretin 94.06% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.45% 95.78%
CHEMBL4208 P20618 Proteasome component C5 90.24% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.03% 96.21%
CHEMBL1255126 O15151 Protein Mdm4 87.20% 90.20%
CHEMBL1951 P21397 Monoamine oxidase A 86.73% 91.49%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.03% 95.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 85.55% 93.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.66% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.46% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.36% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.79% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.64% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.43% 91.71%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 83.34% 89.23%
CHEMBL2535 P11166 Glucose transporter 82.72% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.25% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.95% 97.28%
CHEMBL1921 P47901 Vasopressin V1b receptor 81.86% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.64% 86.92%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.29% 91.23%
CHEMBL3401 O75469 Pregnane X receptor 80.10% 94.73%

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.
Calophyllum venulosum

Cross-Links

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PubChem 10556017
LOTUS LTS0199054
wikiData Q105012507