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3-[6-(Acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-(1-propanoyloxyethyl)oxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid

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 94464a60-beb3-4066-9195-ee0f66297eb6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 3-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-(1-propanoyloxyethyl)oxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42N2O17S/c1-7-16(34-12-52)30(42)51-25-18(11-46-15(5)35)49-28(31(43)10-17(36)23(33)22(27(31)39)29(40)41)24(38)26(25)50-21-9-19(45-6)32(44,14(4)48-21)13(3)47-20(37)8-2/h7,13-14,18-19,21,24-26,28,33,38-39,43-44H,8-11H2,1-6H3,(H,40,41)
InChI Key URXHZXRXRUZHKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42N2O17S
Molecular Weight 758.70 g/mol
Exact Mass 758.22041905 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.18
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-(Acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-(1-propanoyloxyethyl)oxan-2-yl]oxy-5-(2-isothiocyanatobut-2-enoyloxy)oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7614 76.14%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5147 51.47%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8516 85.16%
P-glycoprotein inhibitior + 0.7394 73.94%
P-glycoprotein substrate + 0.8496 84.96%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.8682 86.82%
CYP2C9 inhibition - 0.7543 75.43%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.8861 88.61%
CYP1A2 inhibition - 0.7726 77.26%
CYP2C8 inhibition + 0.7302 73.02%
CYP inhibitory promiscuity - 0.6475 64.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.7580 75.80%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6467 64.67%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7972 79.72%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6462 64.62%
Acute Oral Toxicity (c) III 0.6163 61.63%
Estrogen receptor binding + 0.8478 84.78%
Androgen receptor binding + 0.6353 63.53%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7586 75.86%
Aromatase binding + 0.7428 74.28%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.6595 65.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8081 80.81%

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 99.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.30% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.13% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.87% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.24% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.31% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.86% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.68% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.12% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.51% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.00% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.73% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.27% 89.50%
CHEMBL4040 P28482 MAP kinase ERK2 87.84% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.33% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.08% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.07% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.93% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.75% 82.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.98% 94.80%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.34% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.69% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.79% 99.17%
CHEMBL2535 P11166 Glucose transporter 81.55% 98.75%
CHEMBL5028 O14672 ADAM10 81.02% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.58% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%

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 162816424
LOTUS LTS0203364
wikiData Q104198807