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Sodium;7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate

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 6fe30498-8299-472b-88e9-9c1d56102ab2
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name sodium 7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1
InChI Key WWPRGAYLRGSOSU-UHFFFAOYSA-M
Popularity 24 references in papers

Physical and Chemical Properties

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Molecular Formula C31H35N2NaO11
Molecular Weight 634.60 g/mol
Exact Mass 634.21385422 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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Sodium;7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate

2D Structure

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2D Structure of Sodium;7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8463 84.63%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4436 44.36%
OATP2B1 inhibitior + 1.0000 100.00%
OATP1B1 inhibitior + 0.9259 92.59%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7728 77.28%
P-glycoprotein substrate + 0.7887 78.87%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate + 0.7879 78.79%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.8648 86.48%
CYP2C9 inhibition - 0.6885 68.85%
CYP2C19 inhibition - 0.6846 68.46%
CYP2D6 inhibition - 0.8567 85.67%
CYP1A2 inhibition - 0.7399 73.99%
CYP2C8 inhibition + 0.7843 78.43%
CYP inhibitory promiscuity - 0.7453 74.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5641 56.41%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9541 95.41%
Skin irritation - 0.7809 78.09%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.5478 54.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.8500 85.00%
skin sensitisation - 0.8468 84.68%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7441 74.41%
Acute Oral Toxicity (c) III 0.6890 68.90%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7884 78.84%
Thyroid receptor binding + 0.5985 59.85%
Glucocorticoid receptor binding + 0.7703 77.03%
Aromatase binding + 0.7479 74.79%
PPAR gamma + 0.7671 76.71%
Honey bee toxicity - 0.6976 69.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9878 98.78%

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 99.44% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.06% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 97.32% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 95.84% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.45% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.34% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.77% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.03% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.76% 91.19%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 91.42% 85.83%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.90% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.87% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.12% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.07% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.90% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 87.48% 90.20%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.38% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.93% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.82% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.91% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.63% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.97% 97.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.18% 89.62%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.77% 94.01%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 83.29% 87.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.22% 97.28%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.11% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.15% 97.09%
CHEMBL4530 P00488 Coagulation factor XIII 80.98% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.67% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.28% 98.95%

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.
There are no matching plants.

Cross-Links

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PubChem 23710502
NPASS NPC257266