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[3-[2-[2-amino-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-oxoethylidene]-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-6-yl] acetate

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 e264a165-6a6d-40f4-a957-53067a1c24be
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [3-[2-[2-amino-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-oxoethylidene]-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-6-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC=C2N1C(=O)C(=CC(=O)C3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)N)NC2=O
SMILES (Isomeric) CC(=O)OC1CCC=C2N1C(=O)C(=CC(=O)C3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)N)NC2=O
InChI InChI=1S/C30H37N3O17/c1-10(36)46-19-4-2-3-14-27(44)32-13(28(45)33(14)19)7-15(37)12-5-11(47-29-25(42)23(40)21(38)17(8-34)49-29)6-16(20(12)31)48-30-26(43)24(41)22(39)18(9-35)50-30/h3,5-7,17-19,21-26,29-30,34-35,38-43H,2,4,8-9,31H2,1H3,(H,32,44)
InChI Key XGPXVBOZOQIJPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37N3O17
Molecular Weight 711.60 g/mol
Exact Mass 711.21229672 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -6.22
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[2-[2-amino-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-oxoethylidene]-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6819 68.19%
Caco-2 - 0.8887 88.87%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4276 42.76%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8996 89.96%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8357 83.57%
P-glycoprotein inhibitior + 0.6626 66.26%
P-glycoprotein substrate - 0.5906 59.06%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 0.5901 59.01%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.7528 75.28%
CYP2C9 inhibition - 0.7391 73.91%
CYP2C19 inhibition - 0.7245 72.45%
CYP2D6 inhibition - 0.8500 85.00%
CYP1A2 inhibition - 0.7553 75.53%
CYP2C8 inhibition + 0.6142 61.42%
CYP inhibitory promiscuity - 0.5371 53.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5298 52.98%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7784 77.84%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6161 61.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7752 77.52%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5849 58.49%
skin sensitisation - 0.8737 87.37%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7918 79.18%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.7949 79.49%
Androgen receptor binding + 0.6782 67.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6029 60.29%
Aromatase binding + 0.5770 57.70%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.6812 68.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.3803 38.03%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.84% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.32% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.36% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.72% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.74% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.55% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.66% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 87.28% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 85.89% 92.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.90% 93.40%
CHEMBL4208 P20618 Proteasome component C5 83.51% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.33% 89.00%
CHEMBL2581 P07339 Cathepsin D 82.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.92% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.09% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815500
LOTUS LTS0249884
wikiData Q104200969