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[4-[2,3-diacetyloxy-4-[2-[(2S)-butan-2-yl]-2-[hydroxy-[(2E,3S)-2-hydroxyimino-3-methylpentanoyl]amino]-3-oxo-1,4-benzodioxin-6-yl]-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 ecdc4f9e-905e-4590-9c51-205966c8db13
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [4-[2,3-diacetyloxy-4-[2-[(2S)-butan-2-yl]-2-[hydroxy-[(2E,3S)-2-hydroxyimino-3-methylpentanoyl]amino]-3-oxo-1,4-benzodioxin-6-yl]-5,6-dihydroxyphenyl]phenyl] acetate
SMILES (Canonical) CCC(C)C(=NO)C(=O)N(C1(C(=O)OC2=C(O1)C=CC(=C2)C3=C(C(=C(C(=C3OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)O)O)C(C)CC)O
SMILES (Isomeric) CC[C@H](C)/C(=N\O)/C(=O)N(C1(C(=O)OC2=C(O1)C=CC(=C2)C3=C(C(=C(C(=C3OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)O)O)[C@@H](C)CC)O
InChI InChI=1S/C36H38N2O14/c1-8-17(3)29(37-46)34(44)38(47)36(18(4)9-2)35(45)51-26-16-23(12-15-25(26)52-36)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/h10-18,42-43,46-47H,8-9H2,1-7H3/b37-29+/t17-,18-,36?/m0/s1
InChI Key CQRSQWPSGPPZFD-JLKNGZDZSA-N
Popularity 1 reference 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) 228.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[2,3-diacetyloxy-4-[2-[(2S)-butan-2-yl]-2-[hydroxy-[(2E,3S)-2-hydroxyimino-3-methylpentanoyl]amino]-3-oxo-1,4-benzodioxin-6-yl]-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 - 0.7015 70.15%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5319 53.19%
OATP2B1 inhibitior + 0.5793 57.93%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7937 79.37%
P-glycoprotein substrate - 0.5489 54.89%
CYP3A4 substrate + 0.6781 67.81%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.8567 85.67%
CYP3A4 inhibition - 0.5631 56.31%
CYP2C9 inhibition - 0.5957 59.57%
CYP2C19 inhibition - 0.6070 60.70%
CYP2D6 inhibition - 0.8582 85.82%
CYP1A2 inhibition - 0.7077 70.77%
CYP2C8 inhibition + 0.7568 75.68%
CYP inhibitory promiscuity - 0.5947 59.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7396 73.96%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6874 68.74%
Acute Oral Toxicity (c) III 0.5955 59.55%
Estrogen receptor binding + 0.8634 86.34%
Androgen receptor binding + 0.8330 83.30%
Thyroid receptor binding + 0.6525 65.25%
Glucocorticoid receptor binding + 0.8186 81.86%
Aromatase binding + 0.7410 74.10%
PPAR gamma + 0.7478 74.78%
Honey bee toxicity - 0.7286 72.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9833 98.33%

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 99.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.72% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.92% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.09% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.98% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.27% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.20% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.96% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.58% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.70% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.64% 92.62%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.78% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.76% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.12% 92.68%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.08% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.05% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.53% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.12% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.20% 95.50%

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 134845171
LOTUS LTS0141243
wikiData Q75067076