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[3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] 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 f1584861-e424-4697-80d1-642c5dd91591
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name [3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H38N2O13/c1-8-17(3)28-33(43)37(45)35(18(4)9-2,34(44)36(28)46-7)49-25-16-22(12-15-24(25)50-37)27-30(42)29(41)26(21-10-13-23(40)14-11-21)31(47-19(5)38)32(27)48-20(6)39/h10-18,40-43H,8-9H2,1-7H3/t17-,18-,35+,37-/m0/s1
InChI Key KCXPCPJNZYKYRZ-OELYMAMWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38N2O13
Molecular Weight 694.70 g/mol
Exact Mass 694.23738927 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[(5S,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8453 84.53%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4384 43.84%
OATP2B1 inhibitior - 0.5583 55.83%
OATP1B1 inhibitior + 0.7967 79.67%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.7930 79.30%
P-glycoprotein substrate + 0.5430 54.30%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.5993 59.93%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition + 0.6829 68.29%
CYP2C9 inhibition - 0.5814 58.14%
CYP2C19 inhibition - 0.5434 54.34%
CYP2D6 inhibition - 0.8734 87.34%
CYP1A2 inhibition - 0.7158 71.58%
CYP2C8 inhibition + 0.8636 86.36%
CYP inhibitory promiscuity - 0.5913 59.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.4588 45.88%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7741 77.41%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6936 69.36%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6054 60.54%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6803 68.03%
Nephrotoxicity + 0.5161 51.61%
Acute Oral Toxicity (c) III 0.5847 58.47%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.8067 80.67%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.7176 71.76%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL2581 P07339 Cathepsin D 99.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.82% 85.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.91% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.90% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.83% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.78% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.78% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.40% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.65% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.67% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.43% 95.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.41% 99.15%
CHEMBL4208 P20618 Proteasome component C5 88.26% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.33% 92.68%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.71% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.79% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.26% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.11% 93.10%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.50% 95.53%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.14% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.44% 93.56%

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 101722274
LOTUS LTS0054345
wikiData Q105139000