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[3-[(5S,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-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 6526aa2a-7e22-4506-b614-d32b3a62aa05
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name [3-[(5S,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-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/C34H36N2O13/c1-7-16(3)27-32(42)36(45)34(17(4)8-2,33(43)35(27)44)48-24-15-21(11-14-23(24)49-36)26-29(41)28(40)25(20-9-12-22(39)13-10-20)30(46-18(5)37)31(26)47-19(6)38/h9-17,39-42,44H,7-8H2,1-6H3/t16-,17+,34+,36-/m0/s1
InChI Key ZRUOGCKQVBXKOD-JDRFZWGMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H36N2O13
Molecular Weight 680.70 g/mol
Exact Mass 680.22173921 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[(5S,11aR)-3-[(2S)-butan-2-yl]-11a-[(2R)-butan-2-yl]-2,4-dihydroxy-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 - 0.6021 60.21%
Caco-2 - 0.8469 84.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4658 46.58%
OATP2B1 inhibitior - 0.5604 56.04%
OATP1B1 inhibitior + 0.7935 79.35%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.7851 78.51%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6540 65.40%
CYP2C9 substrate - 0.5993 59.93%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition + 0.6163 61.63%
CYP2C9 inhibition - 0.6052 60.52%
CYP2C19 inhibition - 0.5729 57.29%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.6605 66.05%
CYP2C8 inhibition + 0.8609 86.09%
CYP inhibitory promiscuity + 0.5673 56.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4791 47.91%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6574 65.74%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6054 60.54%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5523 55.23%
Acute Oral Toxicity (c) III 0.5893 58.93%
Estrogen receptor binding + 0.8432 84.32%
Androgen receptor binding + 0.8197 81.97%
Thyroid receptor binding + 0.6280 62.80%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.7202 72.02%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9861 98.61%

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 99.61% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.44% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.04% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.03% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 92.87% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.98% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.75% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.70% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.31% 99.15%
CHEMBL4208 P20618 Proteasome component C5 89.87% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.05% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.87% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.22% 95.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.21% 92.29%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.74% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.64% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.45% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.61% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.89% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.64% 93.40%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.03% 97.28%

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 90671617
LOTUS LTS0094096
wikiData Q105382262