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5-Hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3-hydroxy-4-methoxyphenyl)-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 fbc0daea-f9fb-4162-a1d0-1a750bd5145b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5-hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
SMILES (Canonical) COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC)O)O)OC
SMILES (Isomeric) COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC)O)O)OC
InChI InChI=1S/C34H28O11/c1-40-18-8-5-16(6-9-18)33-31(32(39)29-21(36)12-19(41-2)13-27(29)45-33)30-26(43-4)15-23(38)28-22(37)14-25(44-34(28)30)17-7-10-24(42-3)20(35)11-17/h5-15,31,33,35-36,38H,1-4H3
InChI Key DJNBTDKIYWAVEM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28O11
Molecular Weight 612.60 g/mol
Exact Mass 612.16316171 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3-hydroxy-4-methoxyphenyl)-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 + 0.9468 94.68%
Caco-2 - 0.7707 77.07%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8100 81.00%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9446 94.46%
P-glycoprotein inhibitior + 0.8997 89.97%
P-glycoprotein substrate - 0.5921 59.21%
CYP3A4 substrate + 0.6626 66.26%
CYP2C9 substrate + 0.6024 60.24%
CYP2D6 substrate - 0.8223 82.23%
CYP3A4 inhibition - 0.8149 81.49%
CYP2C9 inhibition - 0.7845 78.45%
CYP2C19 inhibition - 0.7197 71.97%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition + 0.5489 54.89%
CYP2C8 inhibition + 0.8430 84.30%
CYP inhibitory promiscuity - 0.5516 55.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5581 55.81%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8518 85.18%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9643 96.43%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8548 85.48%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9432 94.32%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6352 63.52%
Acute Oral Toxicity (c) III 0.5079 50.79%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.8370 83.70%
Thyroid receptor binding + 0.6299 62.99%
Glucocorticoid receptor binding + 0.8326 83.26%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7027 70.27%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9077 90.77%

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 97.66% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.39% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.42% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.40% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.83% 99.23%
CHEMBL240 Q12809 HERG 89.83% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.56% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.29% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.66% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.43% 95.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.48% 86.92%
CHEMBL4208 P20618 Proteasome component C5 86.60% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.57% 96.09%
CHEMBL2535 P11166 Glucose transporter 85.61% 98.75%
CHEMBL3194 P02766 Transthyretin 85.33% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.46% 93.99%
CHEMBL1907 P15144 Aminopeptidase N 84.31% 93.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.89% 97.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.87% 93.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.62% 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.
Garcinia gardneriana

Cross-Links

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PubChem 163044706
LOTUS LTS0148968
wikiData Q104982449