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[4-[4-[(11aR)-3,11a-bis[(2S)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]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 197c0390-2274-424f-8dd4-3a151a9e6af4
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name [4-[4-[(11aR)-3,11a-bis[(2S)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]phenyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O14/c1-8-17(3)29-34(44)38(47)36(18(4)9-2,35(45)37(29)46)51-26-16-23(12-15-25(26)52-38)28-31(43)30(42)27(22-10-13-24(14-11-22)48-19(5)39)32(49-20(6)40)33(28)50-21(7)41/h10-18,42-44,46H,8-9H2,1-7H3/t17-,18-,36+,38?/m0/s1
InChI Key ULLCSSTZNGODKE-SHALQQCKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O14
Molecular Weight 722.70 g/mol
Exact Mass 722.23230389 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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NCI60_041398

2D Structure

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2D Structure of [4-[4-[(11aR)-3,11a-bis[(2S)-butan-2-yl]-2,4-dihydroxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2,3-diacetyloxy-5,6-dihydroxyphenyl]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 - 0.8459 84.59%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4658 46.58%
OATP2B1 inhibitior - 0.5604 56.04%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9438 94.38%
P-glycoprotein inhibitior + 0.7978 79.78%
P-glycoprotein substrate - 0.5575 55.75%
CYP3A4 substrate + 0.6602 66.02%
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 + 0.8207 82.07%
CYP inhibitory promiscuity + 0.5673 56.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4791 47.91%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5804 58.04%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4516 45.16%
Acute Oral Toxicity (c) III 0.5893 58.93%
Estrogen receptor binding + 0.8405 84.05%
Androgen receptor binding + 0.8211 82.11%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.7894 78.94%
Aromatase binding + 0.7072 70.72%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.7836 78.36%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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 99.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.87% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.21% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.17% 94.00%
CHEMBL4208 P20618 Proteasome component C5 93.78% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.66% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.17% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.75% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.16% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.61% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.80% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.38% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.19% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.00% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.84% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.36% 95.64%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.14% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.91% 96.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.45% 95.34%

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 6712934
LOTUS LTS0270338
wikiData Q105275196