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5-hydroxy-2-[4-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]-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 48368213-1442-4407-958d-38bd80781229
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name 5-hydroxy-2-[4-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]-7-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)CC(O5)C6=CC=C(C=C6)O)OC)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)C[C@H](O5)C6=CC=C(C=C6)O)OC)O
InChI InChI=1S/C32H24O10/c1-38-20-11-21(34)29-22(35)13-24(41-26(29)12-20)17-5-9-19(10-6-17)40-32-28(39-2)15-27-30(31(32)37)23(36)14-25(42-27)16-3-7-18(33)8-4-16/h3-13,15,25,33-34,37H,14H2,1-2H3/t25-/m0/s1
InChI Key GRDGMXLERDFPHE-VWLOTQADSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H24O10
Molecular Weight 568.50 g/mol
Exact Mass 568.13694696 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.09
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-2-[4-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-6-yl]oxy]phenyl]-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 + 0.8995 89.95%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8747 87.47%
P-glycoprotein inhibitior + 0.8741 87.41%
P-glycoprotein substrate - 0.6613 66.13%
CYP3A4 substrate + 0.6669 66.69%
CYP2C9 substrate - 0.5753 57.53%
CYP2D6 substrate - 0.8023 80.23%
CYP3A4 inhibition - 0.6623 66.23%
CYP2C9 inhibition + 0.7395 73.95%
CYP2C19 inhibition + 0.6209 62.09%
CYP2D6 inhibition - 0.6310 63.10%
CYP1A2 inhibition + 0.5375 53.75%
CYP2C8 inhibition + 0.8756 87.56%
CYP inhibitory promiscuity - 0.5452 54.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8459 84.59%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9355 93.55%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7076 70.76%
Acute Oral Toxicity (c) III 0.5013 50.13%
Estrogen receptor binding + 0.8482 84.82%
Androgen receptor binding + 0.8653 86.53%
Thyroid receptor binding + 0.6249 62.49%
Glucocorticoid receptor binding + 0.8640 86.40%
Aromatase binding + 0.5721 57.21%
PPAR gamma + 0.7354 73.54%
Honey bee toxicity - 0.7097 70.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity + 0.8278 82.78%

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 99.39% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.22% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 98.53% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.21% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 94.03% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL3194 P02766 Transthyretin 92.83% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.81% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.52% 93.99%
CHEMBL3438 Q05513 Protein kinase C zeta 91.35% 88.48%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.19% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.70% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.59% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.34% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.67% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.96% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.32% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.36% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.50% 92.68%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.39% 86.92%
CHEMBL242 Q92731 Estrogen receptor beta 84.24% 98.35%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.92% 89.23%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.67% 95.53%
CHEMBL1907 P15144 Aminopeptidase N 80.94% 93.31%
CHEMBL2535 P11166 Glucose transporter 80.80% 98.75%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.79% 97.03%

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.
Selaginella delicatula

Cross-Links

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PubChem 162932099
LOTUS LTS0160919
wikiData Q105015757