Eupalestin

Details

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Internal ID 1a45182a-10b4-4768-ad69-d3c71f366d1c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
IUPAC Name 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILES (Canonical) COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC
SMILES (Isomeric) COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC
InChI InChI=1S/C21H20O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-8H,9H2,1-5H3
InChI Key YPFLOZZPZVKXBX-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20O9
Molecular Weight 416.40 g/mol
Exact Mass 416.11073221 g/mol
Topological Polar Surface Area (TPSA) 90.90 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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73340-44-0
Conyzorigun
5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
NSC 321478
NSC321478
DTXSID50317877
LMPK12111495
NSC-321478
5,6,7,8,3'-pentamethoxy-4',5'-methylenedioxyflavone
3',5,6,7,8-Pentamethoxy-4',5'-(methylenedioxy)flavone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Eupalestin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 + 0.8261 82.61%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7421 74.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9616 96.16%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7782 77.82%
P-glycoprotein inhibitior + 0.8871 88.71%
P-glycoprotein substrate - 0.8392 83.92%
CYP3A4 substrate + 0.5166 51.66%
CYP2C9 substrate - 0.8423 84.23%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition + 0.8849 88.49%
CYP2C9 inhibition + 0.7931 79.31%
CYP2C19 inhibition + 0.9225 92.25%
CYP2D6 inhibition - 0.5748 57.48%
CYP1A2 inhibition - 0.5119 51.19%
CYP2C8 inhibition - 0.7067 70.67%
CYP inhibitory promiscuity + 0.9278 92.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4663 46.63%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.7774 77.74%
Skin irritation - 0.7974 79.74%
Skin corrosion - 0.9724 97.24%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4440 44.40%
Micronuclear + 0.7774 77.74%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7975 79.75%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5098 50.98%
Acute Oral Toxicity (c) III 0.5427 54.27%
Estrogen receptor binding + 0.8702 87.02%
Androgen receptor binding + 0.6846 68.46%
Thyroid receptor binding + 0.7142 71.42%
Glucocorticoid receptor binding + 0.8127 81.27%
Aromatase binding + 0.6332 63.32%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.5832 58.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9481 94.81%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.74% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.62% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.74% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.10% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.66% 94.45%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.42% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.04% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.40% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.32% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.50% 93.99%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.00% 82.67%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.13% 85.00%

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.
Ageratum conyzoides
Ageratum corymbosum
Ageratum houstonianum
Ageratum tomentosum
Blumea fistulosa
Conoclinium coelestinum
Eupatorium leucolepis
Ozothamnus lycopodioides

Cross-Links

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PubChem 331149
LOTUS LTS0101143
wikiData Q82072956