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3-[6-(Acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(3-methylbutanoyloxy)ethyl]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 952d8f99-85dd-41c0-a7cd-73a040d7304b
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-(3-methylbutanoyloxy)ethyl]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/C34H46N2O17S/c1-8-18(36-13-54)32(44)53-27-20(12-48-17(6)37)51-30(33(45)11-19(38)25(35)24(29(33)41)31(42)43)26(40)28(27)52-23-10-21(47-7)34(46,16(5)50-23)15(4)49-22(39)9-14(2)3/h8,14-16,20-21,23,26-28,30,35,40-41,45-46H,9-12H2,1-7H3,(H,42,43)
InChI Key HNDRMNSKDIUAHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46N2O17S
Molecular Weight 786.80 g/mol
Exact Mass 786.25171918 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 14

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-(3-methylbutanoyloxy)ethyl]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 - 0.7293 72.93%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5622 56.22%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8420 84.20%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.8461 84.61%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8859 88.59%
CYP3A4 inhibition - 0.8719 87.19%
CYP2C9 inhibition - 0.7554 75.54%
CYP2C19 inhibition - 0.7288 72.88%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.7958 79.58%
CYP2C8 inhibition + 0.7146 71.46%
CYP inhibitory promiscuity - 0.7013 70.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5693 56.93%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4060 40.60%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5292 52.92%
skin sensitisation - 0.7975 79.75%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5247 52.47%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.8378 83.78%
Androgen receptor binding + 0.6461 64.61%
Thyroid receptor binding + 0.5186 51.86%
Glucocorticoid receptor binding + 0.7674 76.74%
Aromatase binding + 0.7362 73.62%
PPAR gamma + 0.7643 76.43%
Honey bee toxicity - 0.6514 65.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8962 89.62%

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 99.56% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.13% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.23% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.91% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.52% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.91% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.70% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.49% 93.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.82% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.42% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.98% 96.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.05% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.44% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.17% 100.00%
CHEMBL5028 O14672 ADAM10 83.26% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.86% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.99% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.56% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.32% 92.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.11% 82.38%

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 163089094
LOTUS LTS0049369
wikiData Q104168022