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CID 139589321

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 b9119526-cece-4c15-9d12-5d507f619427
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44N2O17S/c1-8-17(35-12-53)31(43)52-25-19(11-47-16(6)36)50-28(32(44)10-18(37)23(34)22(27(32)39)29(40)41)24(38)26(25)51-21-9-20(46-7)33(45,14(4)48-21)15(5)49-30(42)13(2)3/h8,13-15,19-21,24-26,28,34,38-39,44-45H,9-11H2,1-7H3,(H,40,41)/b17-8-,34-23?/t14-,15+,19-,20-,21-,24-,25-,26+,28-,32-,33+/m1/s1
InChI Key MXSSKXQZXUFIJA-XXBOEKOLSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44N2O17S
Molecular Weight 772.80 g/mol
Exact Mass 772.23606911 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.07
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 CID 139589321

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7874 78.74%
Caco-2 - 0.8693 86.93%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5849 58.49%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8818 88.18%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.8440 84.40%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8859 88.59%
CYP3A4 inhibition - 0.8884 88.84%
CYP2C9 inhibition - 0.7597 75.97%
CYP2C19 inhibition - 0.7387 73.87%
CYP2D6 inhibition - 0.8793 87.93%
CYP1A2 inhibition - 0.7832 78.32%
CYP2C8 inhibition + 0.7031 70.31%
CYP inhibitory promiscuity - 0.7040 70.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5762 57.62%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3630 36.30%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5667 56.67%
skin sensitisation - 0.7917 79.17%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5141 51.41%
Acute Oral Toxicity (c) III 0.6196 61.96%
Estrogen receptor binding + 0.8399 83.99%
Androgen receptor binding + 0.6535 65.35%
Thyroid receptor binding - 0.4880 48.80%
Glucocorticoid receptor binding + 0.7455 74.55%
Aromatase binding + 0.7285 72.85%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6491 64.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8231 82.31%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.24% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.79% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.79% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.52% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.45% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.75% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.26% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.58% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.69% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.59% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.79% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.16% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.11% 94.80%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.74% 83.00%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.53% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.35% 92.62%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.67% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.58% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.48% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.17% 93.56%

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 139589321
LOTUS LTS0068091
wikiData Q105174554